1-[1-(5-cyanopyridin-2-yl)piperidin-3-yl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 464237
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c1(nnn(c1)C1CN(c2ncc(C#N)cc2)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)c1ccc(cn1)C#N
• InChI: InChI=1S/C16H19N7O2/c17-8-12-3-4-15(19-9-12)22-6-1-2-13(10-22)23-11-14(20-21-23)16(25)18-5-7-24/h3-4,9,11,13,24H,1-2,5-7,10H2,(H,18,25)
• InChIKey: JJKYNMHLXCZKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-cyanopyridin-2-yl)piperidin-3-yl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(5-cyanopyridin-2-yl)piperidin-3-yl]-N-(2-hydroxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(5-cyanopyridin-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): 0.39805865
• LogD (pH = 7.4): 0.39848006
• Log P: 0.39850527
• 摩尔折射率: 102.8208 cm^3
• 极化性: 33.563263 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: -0.87
• LOG S: -2.52
• 极化表面积: 119.96 Å^2
• 可自由旋转的化学键: 5