2-(3-{3-[2-(trifluoromethyl)phenyl]phenyl}-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 533886
• 分子式: C18H14F3N3O
• 平均质量: 345.3184696
• 单一同位素质量: 345.10889674
• SMILES: n1n(CC(=O)N)ccc1c1cc(c2c(C(F)(F)F)cccc2)ccc1
• Canonical SMILES: NC(=O)Cn1ccc(n1)c1cccc(c1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H14F3N3O/c19-18(20,21)15-7-2-1-6-14(15)12-4-3-5-13(10-12)16-8-9-24(23-16)11-17(22)25/h1-10H,11H2,(H2,22,25)
• InChIKey: KMPOZYDXKUKAEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[2-(trifluoromethyl)phenyl]phenyl}-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: 2-(3-{3-[2-(trifluoromethyl)phenyl]phenyl}pyrazol-1-yl)acetamide
• 别名: 2-{3-[2'-(trifluoromethyl)-3-biphenylyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6302025
• LogD (pH = 7.4): 3.630295
• Log P: 3.630296
• 摩尔折射率: 98.7423 cm^3
• 极化性: 34.82496 Å^3
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.918702

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.11
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 4