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N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
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ChemBase ID:
340610
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Molecular Formular:
C20H27N5O
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Molecular Mass:
353.46128
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Monoisotopic Mass:
353.22156051
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SMILES and InChIs
SMILES:
c1(nn2c(c1)CNCCC2)C(=O)N(CC1CN(c2ccccc2)CC1)C
Canonical SMILES:
CN(C(=O)c1nn2c(c1)CNCCC2)CC1CCN(C1)c1ccccc1
InChI:
InChI=1S/C20H27N5O/c1-23(14-16-8-11-24(15-16)17-6-3-2-4-7-17)20(26)19-12-18-13-21-9-5-10-25(18)22-19/h2-4,6-7,12,16,21H,5,8-11,13-15H2,1H3
InChIKey:
LQQSYTKFHGLYTG-UHFFFAOYSA-N
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Cite this record
CBID:340610 http://www.chembase.cn/molecule-340610.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
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IUPAC Traditional name
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N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
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Synonyms
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N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
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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)
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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-1.3373694
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LogD (pH = 7.4)
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0.538139
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Log P
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1.4272485
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Molar Refractivity
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115.5509 cm3
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Polarizability
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39.114056 Å3
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Polar Surface Area
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53.4 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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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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Log P
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0.84
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LOG S
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-2.49
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Polar Surface Area
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53.4 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent