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

• ChemBase编号: 484339
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C17H24N6O2/c1-2-25-17-12(4-3-9-19-17)10-20-16(24)15-11-23(22-21-15)14-7-5-13(18)6-8-14/h3-4,9,11,13-14H,2,5-8,10,18H2,1H3,(H,20,24)/t13-,14+
• InChIKey: RJAYSPUIIONEHB-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.611369
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.942001
• LogD (pH = 7.4): -1.6526285
• Log P: 0.8942106
• 摩尔折射率: 105.2437 cm^3
• 极化性: 35.799034 Å^3
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.04
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 6