N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-indole-5-carboxamide

• ChemBase编号: 821174
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c([nH]cc3)cc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)cc[nH]2)N(C)C
• InChI: InChI=1S/C20H24N6O2/c1-24(2)20(28)25-8-3-9-26-17(13-25)11-16(23-26)12-22-19(27)15-4-5-18-14(10-15)6-7-21-18/h4-7,10-11,21H,3,8-9,12-13H2,1-2H3,(H,22,27)
• InChIKey: OEZJIRRUCUIRLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-indole-5-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-indole-5-carboxamide
• 别名: 2-{[(1H-indol-5-ylcarbonyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.749275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47063437
• LogD (pH = 7.4): 0.47066247
• Log P: 0.47066286
• 摩尔折射率: 118.1713 cm^3
• 极化性: 41.107296 Å^3
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.63
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 3