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

• ChemBase编号: 374193
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1c[nH]c3c1cccc3)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)NC1CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N5O2/c27-20(10-14-12-22-18-5-2-1-4-17(14)18)25-8-3-9-26-16(13-25)11-19(24-26)21(28)23-15-6-7-15/h1-2,4-5,11-12,15,22H,3,6-10,13H2,(H,23,28)
• InChIKey: FONIOXZBGDLZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[2-(1H-indol-3-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[2-(1H-indol-3-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-(1H-indol-3-ylacetyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.163051
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2366649
• LogD (pH = 7.4): 1.2366658
• Log P: 1.236666
• 摩尔折射率: 117.1719 cm^3
• 极化性: 41.091476 Å^3
• 极化表面积: 83.02 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: 2
• Log P: 2.03
• LOG S: -3.69
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4