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

• ChemBase编号: 508840
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CC(=O)Nc1cc(ccc1C)Cl)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(Cl)ccc1C)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C18H23ClN4O2/c1-11-5-6-15(19)8-16(11)21-18(25)9-17(24)20-10-14(4)23-13(3)7-12(2)22-23/h5-8,14H,9-10H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: VHIGOPQNLTYOAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0879545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.611683
• LogD (pH = 7.4): 2.6144354
• Log P: 2.6144717
• 摩尔折射率: 110.9824 cm^3
• 极化性: 37.367 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: 2.45
• LOG S: -3.94
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6