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

• ChemBase编号: 322034
• 分子式: C14H16ClN5O2
• 平均质量: 321.76214
• 单一同位素质量: 321.09925246
• SMILES: c1(ncn[nH]1)C(NC(=O)CC(=O)Nc1c(c(Cl)ccc1)C)C
• Canonical SMILES: O=C(NC(c1ncn[nH]1)C)CC(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C14H16ClN5O2/c1-8-10(15)4-3-5-11(8)19-13(22)6-12(21)18-9(2)14-16-7-17-20-14/h3-5,7,9H,6H2,1-2H3,(H,18,21)(H,19,22)(H,16,17,20)
• InChIKey: PSBWKHYWOQQZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanediamide
• IUPAC传统名: N'-(3-chloro-2-methylphenyl)-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]propanediamide
• 别名: N-(3-chloro-2-methylphenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 8.223546
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6205933
• LogD (pH = 7.4): 1.5622984
• Log P: 1.6214523
• 摩尔折射率: 85.125 cm^3
• 极化性: 31.180801 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 0.8
• LOG S: -2.23
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5