N'-(3,5-dimethylphenyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]propanediamide

• ChemBase编号: 784240
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(ncc1)C)C(NC(=O)CC(=O)Nc1cc(cc(c1)C)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-5-15(16-6-7-19-22(16)4)21-18(24)11-17(23)20-14-9-12(2)8-13(3)10-14/h6-10,15H,5,11H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: DLLVKPDHEIKZGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9971895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5580902
• LogD (pH = 7.4): 2.5581903
• Log P: 2.5581925
• 摩尔折射率: 106.4027 cm^3
• 极化性: 35.476128 Å^3
• 极化表面积: 76.02 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: 2.04
• LOG S: -3.34
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6