N-[(3-methyl-1H-pyrazol-5-yl)methyl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 541119
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1[nH]c(cc1C)CNC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C15H18N4O2/c1-10-3-5-12(6-4-10)17-15(21)8-14(20)16-9-13-7-11(2)18-19-13/h3-7H,8-9H2,1-2H3,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: CCDOCQLORHSRIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-N'-(4-methylphenyl)propanediamide
• 别名: N-(4-methylphenyl)-N'-[(3-methyl-1H-pyrazol-5-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.130821
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1121867
• LogD (pH = 7.4): 1.1133522
• Log P: 1.1133679
• 摩尔折射率: 81.7942 cm^3
• 极化性: 30.0386 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.96
• LOG S: -2.11
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5