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

• ChemBase编号: 456321
• 分子式: C19H15F4N3O
• 平均质量: 377.3355128
• 单一同位素质量: 377.115125
• SMILES: C(c1c(CNC(=O)c2cc(Cn3nccc3)ccc2)cc(cc1)F)(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1cccc(c1)Cn1cccn1)C(F)(F)F
• InChI: InChI=1S/C19H15F4N3O/c20-16-5-6-17(19(21,22)23)15(10-16)11-24-18(27)14-4-1-3-13(9-14)12-26-8-2-7-25-26/h1-10H,11-12H2,(H,24,27)
• InChIKey: VDFXOAIKDBWRRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.794493
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9447956
• LogD (pH = 7.4): 3.9449172
• Log P: 3.9449189
• 摩尔折射率: 104.3518 cm^3
• 极化性: 33.571705 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.73
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6