N-(3-fluorophenyl)-3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 639376
• 分子式: C16H14FN5O
• 平均质量: 311.3136632
• 单一同位素质量: 311.11823831
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)C(=O)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)c1nc(nn1c1ccnc(c1)C)C
• InChI: InChI=1S/C16H14FN5O/c1-10-8-14(6-7-18-10)22-15(19-11(2)21-22)16(23)20-13-5-3-4-12(17)9-13/h3-9H,1-2H3,(H,20,23)
• InChIKey: QCMFEIDEUMXWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-(3-fluorophenyl)-5-methyl-2-(2-methylpyridin-4-yl)-1,2,4-triazole-3-carboxamide
• 别名: N-(3-fluorophenyl)-3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.669139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94838184
• LogD (pH = 7.4): 1.9045253
• Log P: 2.404794
• 摩尔折射率: 85.8799 cm^3
• 极化性: 31.451801 Å^3
• 极化表面积: 72.7 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: 2.72
• LOG S: -3.79
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3