N-(1H-indol-4-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 496658
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C18H22N6O/c19-13-4-6-14(7-5-13)24-11-17(22-23-24)18(25)21-10-12-2-1-3-16-15(12)8-9-20-16/h1-3,8-9,11,13-14,20H,4-7,10,19H2,(H,21,25)/t13-,14+
• InChIKey: KFNMFGAQLNEAGX-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.42999
• 摩尔折射率: 106.9618 cm^3
• 极化性: 37.50151 Å^3
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.688005
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4185584
• LogD (pH = 7.4): -1.130135

Provided by Chembridge

• Log P: 0.67
• LOG S: -2.24
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3