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

• ChemBase编号: 349196
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nnn(c1)C1CCN(c2c(C#N)cccn2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H23N7O/c20-12-14-4-3-9-21-18(14)25-10-7-16(8-11-25)26-13-17(23-24-26)19(27)22-15-5-1-2-6-15/h3-4,9,13,15-16H,1-2,5-8,10-11H2,(H,22,27)
• InChIKey: VNCHMZAFYGBFHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836162
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9849782
• LogD (pH = 7.4): 1.9858804
• Log P: 1.9859062
• 摩尔折射率: 113.1625 cm^3
• 极化性: 37.68578 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: 0.84
• LOG S: -2.85
• 极化表面积: 99.73 Å^2
• 可自由旋转的化学键: 4