N-{1-[7-(1H-indole-6-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide

• ChemBase编号: 538015
• 分子式: C29H34N6O2
• 平均质量: 498.61926
• 单一同位素质量: 498.27432436
• SMILES: c1(n2c(nn1)CCN(C(=O)c1cc3[nH]ccc3cc1)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1ccc2c(c1)[nH]cc2)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C29H34N6O2/c1-18(2)13-25(31-28(36)23-15-19(3)14-20(4)16-23)27-33-32-26-8-10-34(11-12-35(26)27)29(37)22-6-5-21-7-9-30-24(21)17-22/h5-7,9,14-18,25,30H,8,10-13H2,1-4H3,(H,31,36)
• InChIKey: JWGLTMXEKFNGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-(1H-indole-6-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide
• IUPAC传统名: N-{1-[7-(1H-indole-6-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide
• 别名: N-{1-[7-(1H-indol-6-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.75109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0995035
• LogD (pH = 7.4): 4.0995545
• Log P: 4.099555
• 摩尔折射率: 146.9186 cm^3
• 极化性: 55.692215 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -7.96
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5