N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-(2,3,6-trifluorophenyl)acetamide

• ChemBase编号: 780768
• 分子式: C18H14F3N3O
• 平均质量: 345.3184696
• 单一同位素质量: 345.10889674
• SMILES: c1(c(c(ccc1F)F)F)CC(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(Cc1c(F)ccc(c1F)F)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H14F3N3O/c19-15-5-6-16(20)18(21)14(15)10-17(25)22-11-12-3-1-4-13(9-12)24-8-2-7-23-24/h1-9H,10-11H2,(H,22,25)
• InChIKey: MSKKGVMCPRTLPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-(2,3,6-trifluorophenyl)acetamide
• IUPAC传统名: N-{[3-(pyrazol-1-yl)phenyl]methyl}-2-(2,3,6-trifluorophenyl)acetamide
• 别名: N-[3-(1H-pyrazol-1-yl)benzyl]-2-(2,3,6-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.605938
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2660677
• LogD (pH = 7.4): 3.2661219
• Log P: 3.266125
• 摩尔折射率: 87.708 cm^3
• 极化性: 32.784077 Å^3
• 极化表面积: 46.92 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: 3.13
• LOG S: -5.46
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5