1-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-3-yl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 479340
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nnn(c1)C1CN(c2c(c(cc(n2)C)C)C#N)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C18H23N7O2/c1-12-8-13(2)21-17(15(12)9-19)24-6-3-4-14(10-24)25-11-16(22-23-25)18(27)20-5-7-26/h8,11,14,26H,3-7,10H2,1-2H3,(H,20,27)
• InChIKey: WKDAUSFMEFYWNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-3-yl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-3-yl]-N-(2-hydroxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-3-yl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693389
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9990429
• LogD (pH = 7.4): 1.0426904
• Log P: 1.0432968
• 摩尔折射率: 112.4535 cm^3
• 极化性: 37.076527 Å^3
• 极化表面积: 119.96 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: 6
• 质子供体: 2
• Log P: -0.19
• LOG S: -3.31
• 极化表面积: 119.96 Å^2
• 可自由旋转的化学键: 5