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methyl N-[2-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-2-oxoethyl]carbamate
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ChemBase ID:
398711
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Molecular Formular:
C16H24FN5O3
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Molecular Mass:
353.3918632
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Monoisotopic Mass:
353.18631787
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SMILES and InChIs
SMILES:
c12n(nc(c1)CN1C[C@H](CC1)F)CCCN(C2)C(=O)CNC(=O)OC
Canonical SMILES:
COC(=O)NCC(=O)N1CCCn2c(C1)cc(n2)CN1CC[C@@H](C1)F
InChI:
InChI=1S/C16H24FN5O3/c1-25-16(24)18-8-15(23)21-4-2-5-22-14(11-21)7-13(19-22)10-20-6-3-12(17)9-20/h7,12H,2-6,8-11H2,1H3,(H,18,24)/t12-/m0/s1
InChIKey:
DJOLYXFYYVSSIJ-LBPRGKRZSA-N
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Cite this record
CBID:398711 http://www.chembase.cn/molecule-398711.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl N-[2-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-2-oxoethyl]carbamate
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IUPAC Traditional name
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methyl N-[2-(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-2-oxoethyl]carbamate
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Synonyms
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methyl {2-[2-{[(3S)-3-fluoro-1-pyrrolidinyl]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-2-oxoethyl}carbamate (non-preferred name)
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.18102
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-1.4985324
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LogD (pH = 7.4)
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-0.9503697
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Log P
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-0.93609893
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Molar Refractivity
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100.1636 cm3
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Polarizability
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34.08201 Å3
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Polar Surface Area
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79.7 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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-1.16
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LOG S
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-2.1
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Polar Surface Area
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79.7 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent