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

• ChemBase编号: 787307
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c1(nnn[nH]1)C(NC(=O)CC(=O)Nc1c(ccc(c1)C)C)C
• Canonical SMILES: O=C(NC(c1nnn[nH]1)C)CC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C14H18N6O2/c1-8-4-5-9(2)11(6-8)16-13(22)7-12(21)15-10(3)14-17-19-20-18-14/h4-6,10H,7H2,1-3H3,(H,15,21)(H,16,22)(H,17,18,19,20)
• InChIKey: ROCZELAKDIDSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,5-dimethylphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanediamide
• IUPAC传统名: N'-(2,5-dimethylphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanediamide
• 别名: N-(2,5-dimethylphenyl)-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): -0.07059917
• LogD (pH = 7.4): -0.43518546
• Log P: 1.1689545
• 摩尔折射率: 84.7605 cm^3
• 极化性: 30.191093 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: -0.5
• LOG S: -2.29
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 5