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

• ChemBase编号: 579869
• 分子式: C19H16F3N3O
• 平均质量: 359.3450496
• 单一同位素质量: 359.12454681
• SMILES: c1(C(=O)N(Cc2c(C(F)(F)F)cccc2)C)c(n2nccc2)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1n1cccn1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O/c1-24(13-14-7-2-4-9-16(14)19(20,21)22)18(26)15-8-3-5-10-17(15)25-12-6-11-23-25/h2-12H,13H2,1H3
• InChIKey: CLKMNFMMEPKXEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.959322
• LogD (pH = 7.4): 3.9593775
• Log P: 3.9593782
• 摩尔折射率: 93.8778 cm^3
• 极化性: 34.502808 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 4.21
• LOG S: -4.78
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4