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

• ChemBase编号: 619980
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C19H24N6O2/c1-27-16-6-7-17-12(9-16)8-14(22-17)10-21-19(26)18-11-25(24-23-18)15-4-2-13(20)3-5-15/h6-9,11,13,15,22H,2-5,10,20H2,1H3,(H,21,26)/t13-,15+
• InChIKey: VIMHCOJLPDWGFX-OTVXOJSOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.797519
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6562383
• LogD (pH = 7.4): -1.3682045
• Log P: 1.2075812
• 摩尔折射率: 113.3025 cm^3
• 极化性: 40.019894 Å^3
• 极化表面积: 110.85 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: 3
• Log P: 0.59
• LOG S: -2.39
• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 5