1-cyclohexyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 763628
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C19H23N5O2/c1-26-16-7-8-17-13(10-16)9-14(21-17)11-20-19(25)18-12-24(23-22-18)15-5-3-2-4-6-15/h7-10,12,15,21H,2-6,11H2,1H3,(H,20,25)
• InChIKey: IKMYMNKHRVLFCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.77753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.865232
• LogD (pH = 7.4): 2.865216
• Log P: 2.8652322
• 摩尔折射率: 109.9755 cm^3
• 极化性: 38.492176 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.69
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5