N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 712531
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1cc(n2cnnc2)ncc1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C20H19N7O/c1-14(18-11-24-27(15(18)2)17-6-4-3-5-7-17)25-20(28)16-8-9-21-19(10-16)26-12-22-23-13-26/h3-14H,1-2H3,(H,25,28)
• InChIKey: LJGDBYYDBGZLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.522416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6530674
• LogD (pH = 7.4): 1.6534828
• Log P: 1.653488
• 摩尔折射率: 118.8971 cm^3
• 极化性: 39.91493 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.2
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5