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

• ChemBase编号: 654518
• 分子式: C20H24ClN5O
• 平均质量: 385.89046
• 单一同位素质量: 385.16693809
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCCc1c([nH]c2c1cc(cc2)Cl)C
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCCc1c(C)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C20H24ClN5O/c1-13-16(17-11-14(21)7-8-18(17)23-13)9-10-22-20(27)19-12-26(25-24-19)15-5-3-2-4-6-15/h7-8,11-12,15,23H,2-6,9-10H2,1H3,(H,22,27)
• InChIKey: OPNZESFRQGYLJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1951694
• LogD (pH = 7.4): 4.1951513
• Log P: 4.1951694
• 摩尔折射率: 118.3443 cm^3
• 极化性: 41.44656 Å^3
• 极化表面积: 75.6 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: 4.17
• LOG S: -7.13
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5