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

• ChemBase编号: 820791
• 分子式: C13H15ClN6O2
• 平均质量: 322.7502
• 单一同位素质量: 322.09450143
• SMILES: c1(nnn[nH]1)C(NC(=O)CC(=O)Nc1c(c(Cl)ccc1)C)C
• Canonical SMILES: O=C(NC(c1nnn[nH]1)C)CC(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C13H15ClN6O2/c1-7-9(14)4-3-5-10(7)16-12(22)6-11(21)15-8(2)13-17-19-20-18-13/h3-5,8H,6H2,1-2H3,(H,15,21)(H,16,22)(H,17,18,19,20)
• InChIKey: JQQCIHNFSGBUDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.046308
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.020024095
• LogD (pH = 7.4): -0.34456438
• Log P: 1.2595778
• 摩尔折射率: 84.5241 cm^3
• 极化性: 30.369772 Å^3
• 极化表面积: 112.66 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: 5
• 质子供体: 3
• Log P: -0.03
• LOG S: -2.84
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 5