1-(2-cyclohexylethyl)-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 438034
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCC1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C22H29N5O/c1-25(15-16-26-13-12-19-9-5-6-10-21(19)26)22(28)20-17-27(24-23-20)14-11-18-7-3-2-4-8-18/h5-6,9-10,12-13,17-18H,2-4,7-8,11,14-16H2,1H3
• InChIKey: XIZURZKUOCHLDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-[2-(indol-1-yl)ethyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3091297
• LogD (pH = 7.4): 4.3091297
• Log P: 4.3091297
• 摩尔折射率: 122.3134 cm^3
• 极化性: 43.35158 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -5.53
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7