6-(propan-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-indole-2-carboxamide

• ChemBase编号: 762924
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1([nH]c2c(c1)ccc(c2)C(C)C)C(=O)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cc(cc2)C(C)C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C20H25N5O/c1-13(2)14-3-4-15-10-19(24-18(15)9-14)20(26)23-16-5-7-17(8-6-16)25-11-21-22-12-25/h3-4,9-13,16-17,24H,5-8H2,1-2H3,(H,23,26)/t16-,17-
• InChIKey: XMKLIDAQKGTZFC-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-indole-2-carboxamide
• IUPAC传统名: 6-isopropyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-1H-indole-2-carboxamide
• 别名: 6-isopropyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.521452
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3602016
• LogD (pH = 7.4): 2.3604574
• Log P: 2.3604636
• 摩尔折射率: 103.736 cm^3
• 极化性: 39.58504 Å^3
• 极化表面积: 75.6 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: 3.36
• LOG S: -4.63
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4