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N-phenyl-5-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
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ChemBase ID:
341764
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Molecular Formular:
C19H23N5O2
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Molecular Mass:
353.41822
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Monoisotopic Mass:
353.185175
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SMILES and InChIs
SMILES:
c1(nn2c(c1)CN(C(=O)N1CCCC1)CCC2)C(=O)Nc1ccccc1
Canonical SMILES:
O=C(N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)N1CCCC1
InChI:
InChI=1S/C19H23N5O2/c25-18(20-15-7-2-1-3-8-15)17-13-16-14-23(11-6-12-24(16)21-17)19(26)22-9-4-5-10-22/h1-3,7-8,13H,4-6,9-12,14H2,(H,20,25)
InChIKey:
XUCYOLYEWCDXMZ-UHFFFAOYSA-N
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Cite this record
CBID:341764 http://www.chembase.cn/molecule-341764.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-phenyl-5-(pyrrolidine-1-carbonyl)-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-phenyl-5-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
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Synonyms
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N-phenyl-5-(pyrrolidin-1-ylcarbonyl)-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)
Acid pKa
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12.552662
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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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1.3751714
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LogD (pH = 7.4)
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1.3751692
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Log P
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1.3751721
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Molar Refractivity
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111.7218 cm3
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Polarizability
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37.230785 Å3
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Polar Surface Area
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70.47 Å2
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Rotatable Bonds
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2
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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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1.8
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LOG S
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-3.31
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Polar Surface Area
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70.47 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent