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

• ChemBase编号: 757777
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c3ccccc3)cccc1)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1ccccc1c1ccccc1)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C24H24N4O2/c29-23(25-18-11-12-18)22-15-19-16-27(13-6-14-28(19)26-22)24(30)21-10-5-4-9-20(21)17-7-2-1-3-8-17/h1-5,7-10,15,18H,6,11-14,16H2,(H,25,29)
• InChIKey: VMFPWECXDJAPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(2-phenylbenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(2-phenylbenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-(biphenyl-2-ylcarbonyl)-N-cyclopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.168588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8049629
• LogD (pH = 7.4): 2.8049638
• Log P: 2.8049638
• 摩尔折射率: 127.1702 cm^3
• 极化性: 44.784378 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.37
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4