N-(2,3-dimethylphenyl)-N'-methyl-N'-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanediamide

• ChemBase编号: 694124
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(nccc1)c1cc(CN(C(=O)CC(=O)Nc2c(c(ccc2)C)C)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CC(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C22H24N4O2/c1-16-7-4-10-20(17(16)2)24-21(27)14-22(28)25(3)15-18-8-5-9-19(13-18)26-12-6-11-23-26/h4-13H,14-15H2,1-3H3,(H,24,27)
• InChIKey: DUVKMXADUCGWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-N'-methyl-N'-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanediamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-N'-methyl-N'-{[3-(pyrazol-1-yl)phenyl]methyl}propanediamide
• 别名: N'-(2,3-dimethylphenyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.138428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5806713
• LogD (pH = 7.4): 3.580727
• Log P: 3.5807285
• 摩尔折射率: 111.9374 cm^3
• 极化性: 42.14048 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.7
• LOG S: -4.25
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6