N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 679444
• 分子式: C16H13F2N5O2
• 平均质量: 345.3035264
• 单一同位素质量: 345.10373112
• SMILES: n1(c2nc(C(=O)NCc3c(c(c(cc3)OC)F)F)ccc2)cnnc1
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C16H13F2N5O2/c1-25-12-6-5-10(14(17)15(12)18)7-19-16(24)11-3-2-4-13(22-11)23-8-20-21-9-23/h2-6,8-9H,7H2,1H3,(H,19,24)
• InChIKey: HDQXOTJMPRCQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.851054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4650143
• LogD (pH = 7.4): 1.4651148
• Log P: 1.4651161
• 摩尔折射率: 97.4909 cm^3
• 极化性: 31.274084 Å^3
• 极化表面积: 81.93 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: 0.9
• LOG S: -2.49
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5