2-(5-fluoro-2-methylphenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 551875
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: n1(ncnc1)c1c(CNC(=O)Cc2c(ccc(c2)F)C)cccc1
• Canonical SMILES: O=C(Cc1cc(F)ccc1C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C18H17FN4O/c1-13-6-7-16(19)8-15(13)9-18(24)21-10-14-4-2-3-5-17(14)23-12-20-11-22-23/h2-8,11-12H,9-10H2,1H3,(H,21,24)
• InChIKey: ZRVWPKOBQUBSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.584398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8075256
• LogD (pH = 7.4): 2.8076217
• Log P: 2.807623
• 摩尔折射率: 91.4905 cm^3
• 极化性: 34.26131 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.26
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5