N'-(2,4-dimethylphenyl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanediamide

• ChemBase编号: 463638
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)CC(=O)Nc1c(cc(cc1)C)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C22H23FN4O2/c1-14-4-9-19(15(2)10-14)25-20(28)11-21(29)27(3)13-17-12-24-26-22(17)16-5-7-18(23)8-6-16/h4-10,12H,11,13H2,1-3H3,(H,24,26)(H,25,28)
• InChIKey: FCBGXAAXFWJDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methylpropanediamide
• 别名: N'-(2,4-dimethylphenyl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 11.576754
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5089202
• LogD (pH = 7.4): 3.508993
• Log P: 3.5090225
• 摩尔折射率: 112.4932 cm^3
• 极化性: 42.45743 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.45
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6