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benzyl N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamate
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ChemBase ID:
420263
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Molecular Formular:
C19H25N5O3
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Molecular Mass:
371.4335
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Monoisotopic Mass:
371.19573969
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SMILES and InChIs
SMILES:
c12n(nc(c1)CNC(=O)OCc1ccccc1)CCCN(C(=O)N(C)C)C2
Canonical SMILES:
O=C(OCc1ccccc1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
InChI:
InChI=1S/C19H25N5O3/c1-22(2)19(26)23-9-6-10-24-17(13-23)11-16(21-24)12-20-18(25)27-14-15-7-4-3-5-8-15/h3-5,7-8,11H,6,9-10,12-14H2,1-2H3,(H,20,25)
InChIKey:
HJIHSNJWYIQVGL-UHFFFAOYSA-N
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Cite this record
CBID:420263 http://www.chembase.cn/molecule-420263.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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benzyl N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamate
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IUPAC Traditional name
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benzyl N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamate
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Synonyms
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benzyl ({5-[(dimethylamino)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamate
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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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13.91156
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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0.86146235
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LogD (pH = 7.4)
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0.8614902
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Log P
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0.86149067
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Molar Refractivity
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112.6505 cm3
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Polarizability
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38.682007 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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4
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H Donor
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1
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Log P
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1.4
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LOG S
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-3.1
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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