3-{4-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}propanamide

• ChemBase编号: 717476
• 分子式: C13H11F4N3O
• 平均质量: 301.2395528
• 单一同位素质量: 301.08382487
• SMILES: c1(c2c(c(C(F)(F)F)ccc2)F)cn(nc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1ncc(c1)c1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C13H11F4N3O/c14-12-9(2-1-3-10(12)13(15,16)17)8-6-19-20(7-8)5-4-11(18)21/h1-3,6-7H,4-5H2,(H2,18,21)
• InChIKey: ZOXGWAFWVJWUDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}propanamide
• IUPAC传统名: 3-{4-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazol-1-yl}propanamide
• 别名: 3-{4-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazol-1-yl}propanamide

理论计算性质

JChem

• 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: 14.380477
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9768859
• LogD (pH = 7.4): 1.9769346
• Log P: 1.976935
• 摩尔折射率: 78.8939 cm^3
• 极化性: 25.680935 Å^3

Provided by Chembridge

• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.52