N-[2-(dimethylamino)ethyl]-5-(1H-indole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 493493
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NCCN(C)C)CCC2)c[nH]c2c1cccc2
• Canonical SMILES: CN(CCNC(=O)c1cc2n(n1)CCCN(C2)C(=O)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H26N6O2/c1-25(2)11-8-22-20(28)19-12-15-14-26(9-5-10-27(15)24-19)21(29)17-13-23-18-7-4-3-6-16(17)18/h3-4,6-7,12-13,23H,5,8-11,14H2,1-2H3,(H,22,28)
• InChIKey: RLECLTJARUBVQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(1H-indole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(1H-indole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-(1H-indol-3-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.276743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0781703
• LogD (pH = 7.4): -0.32958707
• Log P: 0.80958056
• 摩尔折射率: 123.9284 cm^3
• 极化性: 43.140266 Å^3
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -3.1
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 5