N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1,7-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 822689
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCc1n(cnn1)C1CCCCC1)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C20H25N5O/c1-14-7-6-8-15-11-17(24(2)19(14)15)20(26)21-12-18-23-22-13-25(18)16-9-4-3-5-10-16/h6-8,11,13,16H,3-5,9-10,12H2,1-2H3,(H,21,26)
• InChIKey: OKURPARBAWIRGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1,7-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1,7-dimethylindole-2-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1,7-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.90443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5449753
• LogD (pH = 7.4): 2.545086
• Log P: 2.5450873
• 摩尔折射率: 103.9565 cm^3
• 极化性: 39.504154 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.65
• LOG S: -4.03
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4