1-[1-(3-cyano-2-methoxypyridin-4-yl)piperidin-4-yl]-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 725265
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nnn(c1)C1CCN(c2c(c(ncc2)OC)C#N)CC1)C(=O)NC1CC1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C18H21N7O2/c1-27-18-14(10-19)16(4-7-20-18)24-8-5-13(6-9-24)25-11-15(22-23-25)17(26)21-12-2-3-12/h4,7,11-13H,2-3,5-6,8-9H2,1H3,(H,21,26)
• InChIKey: CJNJXXJXQSSYBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836137
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9370349
• LogD (pH = 7.4): 0.93905747
• Log P: 0.93909764
• 摩尔折射率: 110.4237 cm^3
• 极化性: 36.566402 Å^3
• 极化表面积: 108.96 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: 1
• Log P: 0.52
• LOG S: -2.59
• 极化表面积: 108.96 Å^2
• 可自由旋转的化学键: 5