5-hydroxy-1,2-dimethyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-indole-3-carboxamide

• ChemBase编号: 634019
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N[C@H]1CC[C@H](n2cnnc2)CC1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1)c(n2C)C
• InChI: InChI=1S/C19H23N5O2/c1-12-18(16-9-15(25)7-8-17(16)23(12)2)19(26)22-13-3-5-14(6-4-13)24-10-20-21-11-24/h7-11,13-14,25H,3-6H2,1-2H3,(H,22,26)/t13-,14-
• InChIKey: KTSBTGVLYXUMAW-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-1,2-dimethyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-indole-3-carboxamide
• IUPAC传统名: 5-hydroxy-1,2-dimethyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]indole-3-carboxamide
• 别名: 5-hydroxy-1,2-dimethyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.4997015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.31482
• LogD (pH = 7.4): 1.3117055
• Log P: 1.3151255
• 摩尔折射率: 101.695 cm^3
• 极化性: 38.265774 Å^3
• 极化表面积: 84.97 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: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.15
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 3