N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N'-(2,3-dimethylphenyl)-N-methylpropanediamide

• ChemBase编号: 729992
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(cc([nH]1)CN(C(=O)CC(=O)Nc1c(c(ccc1)C)C)C)C(C)(C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H28N4O2/c1-13-8-7-9-16(14(13)2)21-18(25)11-19(26)24(6)12-15-10-17(23-22-15)20(3,4)5/h7-10H,11-12H2,1-6H3,(H,21,25)(H,22,23)
• InChIKey: BCQFTOHZAUCBPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112407
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6494396
• LogD (pH = 7.4): 3.649994
• Log P: 3.6500018
• 摩尔折射率: 105.4345 cm^3
• 极化性: 39.15583 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: 2.34
• LOG S: -3.79
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6