2-chloro-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-fluorobenzamide

• ChemBase编号: 661924
• 分子式: C13H13ClFN3O
• 平均质量: 281.7132232
• 单一同位素质量: 281.07311795
• SMILES: c1(c(n(nc1)C)C)CNC(=O)c1c(ccc(c1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NCc1cnn(c1C)C)Cl
• InChI: InChI=1S/C13H13ClFN3O/c1-8-9(7-17-18(8)2)6-16-13(19)11-5-10(15)3-4-12(11)14/h3-5,7H,6H2,1-2H3,(H,16,19)
• InChIKey: WGPQYRBPXXRXSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-fluorobenzamide
• IUPAC传统名: 2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluorobenzamide
• 别名: 2-chloro-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.896685
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1459637
• LogD (pH = 7.4): 2.146199
• Log P: 2.1462033
• 摩尔折射率: 83.72 cm^3
• 极化性: 26.564182 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.64
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3