4-chloro-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 575691
• 分子式: C14H15ClFN3O2
• 平均质量: 311.7392032
• 单一同位素质量: 311.08368264
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: CC(c1ccc(c(c1)F)O)NC(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C14H15ClFN3O2/c1-7(9-4-5-11(20)10(16)6-9)17-14(21)13-12(15)8(2)18-19(13)3/h4-7,20H,1-3H3,(H,17,21)
• InChIKey: NFULRCSAQCEYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.395257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1104512
• LogD (pH = 7.4): 2.0695264
• Log P: 2.111023
• 摩尔折射率: 89.439 cm^3
• 极化性: 29.091106 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 1.52
• LOG S: -2.19
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3