N-[2-(3-methylpyridin-2-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 682026
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCc1ncccc1C
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCCc1ncccc1C
• InChI: InChI=1S/C18H26N6O/c1-14-5-4-10-20-16(14)7-11-21-18(25)17-13-24(23-22-17)12-8-15-6-2-3-9-19-15/h4-5,10,13,15,19H,2-3,6-9,11-12H2,1H3,(H,21,25)
• InChIKey: OZLSGBMMHKUVAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.748405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9393861
• LogD (pH = 7.4): -1.3934736
• Log P: 1.2594236
• 摩尔折射率: 107.9976 cm^3
• 极化性: 36.861736 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -1.88
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7