N-[2-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]acetamide

• ChemBase编号: 608923
• 分子式: C20H20ClFN4O
• 平均质量: 386.8504032
• 单一同位素质量: 386.13096718
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCCNC(=O)C)c1c(Cl)cccc1
• Canonical SMILES: CC(=O)NCCNCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C20H20ClFN4O/c1-14(27)24-11-10-23-12-15-13-26(17-8-6-16(22)7-9-17)25-20(15)18-4-2-3-5-19(18)21/h2-9,13,23H,10-12H2,1H3,(H,24,27)
• InChIKey: WIMZLXDSOUPFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]acetamide
• IUPAC传统名: N-[2-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}amino)ethyl]acetamide
• 别名: N-[2-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.949962
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45937416
• LogD (pH = 7.4): 2.0274386
• Log P: 3.4190981
• 摩尔折射率: 104.8467 cm^3
• 极化性: 41.816807 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.33
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7