2-(3-acetyl-1H-indol-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

• ChemBase编号: 751483
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: O=C(Cn1cc(c2c1cccc2)C(=O)C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C20H23N5O2/c1-14(26)18-10-24(19-5-3-2-4-17(18)19)11-20(27)23-15-6-8-16(9-7-15)25-12-21-22-13-25/h2-5,10,12-13,15-16H,6-9,11H2,1H3,(H,23,27)/t15-,16-
• InChIKey: LYKGLLRIUWZOGC-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]acetamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.018187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79691535
• LogD (pH = 7.4): 0.7971741
• Log P: 0.79717743
• 摩尔折射率: 103.7956 cm^3
• 极化性: 39.93092 Å^3
• 极化表面积: 81.81 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: 1
• Log P: 0.43
• LOG S: -2.23
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5