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

• ChemBase编号: 599595
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C17H24N6O2/c1-2-25-17-14(6-4-8-19-17)10-20-16(24)15-12-23(22-21-15)11-13-5-3-7-18-9-13/h4,6,8,12-13,18H,2-3,5,7,9-11H2,1H3,(H,20,24)
• InChIKey: USWDKBPLXWNDMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.610207
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.304891
• LogD (pH = 7.4): -1.8322221
• Log P: 0.7565578
• 摩尔折射率: 105.7781 cm^3
• 极化性: 35.799164 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.37
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7