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

• ChemBase编号: 865270
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nnn(c1)C1CN(c2c(C#N)ccc(n2)C)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C20H25N7O/c1-14-8-9-15(11-21)19(22-14)26-10-4-7-17(12-26)27-13-18(24-25-27)20(28)23-16-5-2-3-6-16/h8-9,13,16-17H,2-7,10,12H2,1H3,(H,23,28)
• InChIKey: HQNCWHQYNBHFPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.833988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5700068
• LogD (pH = 7.4): 2.574606
• Log P: 2.5746794
• 摩尔折射率: 117.5332 cm^3
• 极化性: 39.44588 Å^3
• 极化表面积: 99.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.37
• 极化表面积: 99.73 Å^2
• 可自由旋转的化学键: 4