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

• ChemBase编号: 506695
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(CCn1c(cc2c1cccc2)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCC1)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H27N5O/c1-16-14-17-8-6-7-11-20(17)25(16)13-12-24(2)21(27)19-15-26(23-22-19)18-9-4-3-5-10-18/h6-8,11,14-15,18H,3-5,9-10,12-13H2,1-2H3
• InChIKey: DJHHXALJAPBIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-N-[2-(2-methylindol-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-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): 3.8270636
• LogD (pH = 7.4): 3.8270636
• Log P: 3.8270636
• 摩尔折射率: 118.0543 cm^3
• 极化性: 41.42719 Å^3
• 极化表面积: 55.95 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: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -5.84
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5