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

• ChemBase编号: 516950
• 分子式: C16H13F2N5O2
• 平均质量: 345.3035264
• 单一同位素质量: 345.10373112
• SMILES: n1(c2cc(C(=O)NCc3c(c(c(cc3)OC)F)F)ccn2)cnnc1
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C16H13F2N5O2/c1-25-12-3-2-11(14(17)15(12)18)7-20-16(24)10-4-5-19-13(6-10)23-8-21-22-9-23/h2-6,8-9H,7H2,1H3,(H,20,24)
• InChIKey: WJQVHTCCGLFNMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.417651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0789363
• LogD (pH = 7.4): 1.0792617
• Log P: 1.0792658
• 摩尔折射率: 97.8629 cm^3
• 极化性: 31.269361 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: 0.72
• LOG S: -2.33
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5