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

• ChemBase编号: 720025
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: n1[nH]c(c(c1C)CCNC(=O)CC(=O)Nc1cc(ccc1C)Cl)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(Cl)ccc1C)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H21ClN4O2/c1-10-4-5-13(18)8-15(10)20-17(24)9-16(23)19-7-6-14-11(2)21-22-12(14)3/h4-5,8H,6-7,9H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: CDNAGIQXLQJDKC-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-4-yl)ethyl]propanediamide
• IUPAC传统名: N'-(5-chloro-2-methylphenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]propanediamide
• 别名: N-(5-chloro-2-methylphenyl)-N'-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.087548
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2822406
• LogD (pH = 7.4): 2.2855902
• Log P: 2.285634
• 摩尔折射率: 96.6262 cm^3
• 极化性: 35.53177 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 1.43
• LOG S: -2.97
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6