N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 821269
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(nc(cc1C)C)CC(NC(=O)CC(=O)Nc1ccc(cc1)C)C
• Canonical SMILES: O=C(NC(Cn1nc(cc1C)C)C)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O2/c1-12-5-7-16(8-6-12)20-18(24)10-17(23)19-14(3)11-22-15(4)9-13(2)21-22/h5-9,14H,10-11H2,1-4H3,(H,19,23)(H,20,24)
• InChIKey: KEVJIMKYFPBBSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.203447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.007465
• LogD (pH = 7.4): 2.0103889
• Log P: 2.010427
• 摩尔折射率: 106.1776 cm^3
• 极化性: 35.47725 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: 2.13
• LOG S: -3.42
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6