N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-(2,4,6-trifluorophenyl)acetamide

• ChemBase编号: 548323
• 分子式: C18H14F3N3O
• 平均质量: 345.3184696
• 单一同位素质量: 345.10889674
• SMILES: c1(c(cc(cc1F)F)F)CC(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(Cc1c(F)cc(cc1F)F)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H14F3N3O/c19-13-8-16(20)15(17(21)9-13)10-18(25)22-11-12-3-1-4-14(7-12)24-6-2-5-23-24/h1-9H,10-11H2,(H,22,25)
• InChIKey: NDNLUVQRYGYVRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-(2,4,6-trifluorophenyl)acetamide
• IUPAC传统名: N-{[3-(pyrazol-1-yl)phenyl]methyl}-2-(2,4,6-trifluorophenyl)acetamide
• 别名: N-[3-(1H-pyrazol-1-yl)benzyl]-2-(2,4,6-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.606916
• 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: 32.785767 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: 3.2
• LOG S: -5.5
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5