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

• ChemBase编号: 748575
• 分子式: C17H14F2N4O2
• 平均质量: 344.3154664
• 单一同位素质量: 344.10848215
• SMILES: n1(c2cc(C(=O)NCc3c(c(c(cc3)OC)F)F)ccc2)cnnc1
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H14F2N4O2/c1-25-14-6-5-12(15(18)16(14)19)8-20-17(24)11-3-2-4-13(7-11)23-9-21-22-10-23/h2-7,9-10H,8H2,1H3,(H,20,24)
• InChIKey: SWLLWVAHJCOJAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.090909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7023449
• LogD (pH = 7.4): 1.702479
• Log P: 1.7024807
• 摩尔折射率: 99.7063 cm^3
• 极化性: 32.728355 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.4
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5