N-(5-chloro-2-methylphenyl)-N'-[(5-methylpyrazin-2-yl)methyl]propanediamide

• ChemBase编号: 363607
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: C(=O)(Nc1cc(ccc1C)Cl)CC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(Cl)ccc1C)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H17ClN4O2/c1-10-3-4-12(17)5-14(10)21-16(23)6-15(22)20-9-13-8-18-11(2)7-19-13/h3-5,7-8H,6,9H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: HZBOLLDUIZJSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methylphenyl)-N'-[(5-methylpyrazin-2-yl)methyl]propanediamide
• IUPAC传统名: N-(5-chloro-2-methylphenyl)-N'-[(5-methylpyrazin-2-yl)methyl]propanediamide
• 别名: N-(5-chloro-2-methylphenyl)-N'-[(5-methylpyrazin-2-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.630493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1393393
• LogD (pH = 7.4): 1.139352
• Log P: 1.1393545
• 摩尔折射率: 88.1981 cm^3
• 极化性: 33.336666 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.44
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5