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

• ChemBase编号: 820836
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C18H26N6O/c1-3-13-4-7-15(20-10-13)11-23(2)18(25)17-12-24(22-21-17)16-8-5-14(19)6-9-16/h4,7,10,12,14,16H,3,5-6,8-9,11,19H2,1-2H3/t14-,16+
• InChIKey: AHNKFSYVRIPBPC-FZNQNYSPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.520727
• LogD (pH = 7.4): -1.1857978
• Log P: 1.5560056
• 摩尔折射率: 107.7351 cm^3
• 极化性: 36.859 Å^3
• 极化表面积: 89.93 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: 1
• Log P: -0.49
• LOG S: -1.29
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5