N-cyclopropyl-5-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 828214
• Molecular Formular: C19H20N8O2
• Molecular Mass: 392.4145
• Monoisotopic Mass: 392.17092192
• SMILES: c1(nn2c(c1)CN(C(=O)c1ccc(n3nnnc3)cc1)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)NC1CC1)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H20N8O2/c28-18(21-14-4-5-14)17-10-16-11-25(8-1-9-26(16)22-17)19(29)13-2-6-15(7-3-13)27-12-20-23-24-27/h2-3,6-7,10,12,14H,1,4-5,8-9,11H2,(H,21,28)
• InChIKey: KGPUFYYCFUQWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-cyclopropyl-5-[4-(1H-tetrazol-1-yl)benzoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168588
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.19516174
• LogD (pH = 7.4): 0.19516282
• Log P: 0.19516289
• Molar Refractivity: 118.9689 cm^3
• Polarizability: 39.23227 Å^3
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.06
• LOG S: -3.42
• Polar Surface Area: 110.83 Å^2
• Rotatable Bonds: 4