2-(2-chloro-4-fluorophenyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 514693
• 分子式: C21H21ClFN3O
• 平均质量: 385.8623432
• 单一同位素质量: 385.13571821
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1c(cc(cc1)F)Cl)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C21H21ClFN3O/c1-13-6-4-5-7-20(13)26-15(3)18(12-24-26)14(2)25-21(27)10-16-8-9-17(23)11-19(16)22/h4-9,11-12,14H,10H2,1-3H3,(H,25,27)
• InChIKey: HWWCGMHHWQUPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-(2-chloro-4-fluorophenyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.750309
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.71423
• LogD (pH = 7.4): 4.714322
• Log P: 4.7143235
• 摩尔折射率: 106.6897 cm^3
• 极化性: 40.619476 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: 4.66
• LOG S: -6.54
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5