3-[1-(2-methylphenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 662385
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c(nc(n1)c1ccncc1)C1CN(C(=O)N)CCC1)c1c(C)cccc1
• Canonical SMILES: NC(=O)N1CCCC(C1)c1nc(nn1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C20H22N6O/c1-14-5-2-3-7-17(14)26-19(16-6-4-12-25(13-16)20(21)27)23-18(24-26)15-8-10-22-11-9-15/h2-3,5,7-11,16H,4,6,12-13H2,1H3,(H2,21,27)
• InChIKey: MRFJKGVXGIUMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methylphenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 3-[2-(2-methylphenyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: 3-[1-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.633577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7657273
• LogD (pH = 7.4): 2.766811
• Log P: 2.7668247
• 摩尔折射率: 114.8501 cm^3
• 极化性: 40.33036 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.58
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3