N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 744917
• 分子式: C18H13F4N3O
• 平均质量: 363.3089328
• 单一同位素质量: 363.09947493
• SMILES: C(c1c(CNC(=O)c2ccc(c3n[nH]cc3)cc2)cc(cc1)F)(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1ccc(cc1)c1cc[nH]n1)C(F)(F)F
• InChI: InChI=1S/C18H13F4N3O/c19-14-5-6-15(18(20,21)22)13(9-14)10-23-17(26)12-3-1-11(2-4-12)16-7-8-24-25-16/h1-9H,10H2,(H,23,26)(H,24,25)
• InChIKey: ITHOEABNALBBBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[5-fluoro-2-(trifluoromethyl)benzyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.302871
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.1296964
• LogD (pH = 7.4): 4.129843
• Log P: 4.1298456
• 摩尔折射率: 89.2874 cm^3
• 极化性: 33.07773 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.91
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5