N'-(3,5-dimethylphenyl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}propanediamide

• ChemBase编号: 507324
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C22H24N4O3/c1-14-8-15(2)10-18(9-14)25-21(28)11-20(27)23-12-17-13-24-26-22(17)16-4-6-19(29-3)7-5-16/h4-10,13H,11-12H2,1-3H3,(H,23,27)(H,24,26)(H,25,28)
• InChIKey: YXUWOMKZUMUYSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3,5-dimethylphenyl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}propanediamide
• IUPAC传统名: N'-(3,5-dimethylphenyl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}propanediamide
• 别名: N-(3,5-dimethylphenyl)-N'-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}malonamide

理论计算性质

JChem

• Acid pKa: 13.13309
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4506917
• LogD (pH = 7.4): 3.45082
• Log P: 3.4508224
• 摩尔折射率: 113.5938 cm^3
• 极化性: 43.48932 Å^3
• 极化表面积: 96.11 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: 3
• Log P: 3.02
• LOG S: -4.64
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7