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

• ChemBase编号: 325893
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(nnn[nH]1)C(NC(=O)CCc1cc(cc(c1)C)C)C
• Canonical SMILES: O=C(NC(c1nnn[nH]1)C)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C14H19N5O/c1-9-6-10(2)8-12(7-9)4-5-13(20)15-11(3)14-16-18-19-17-14/h6-8,11H,4-5H2,1-3H3,(H,15,20)(H,16,17,18,19)
• InChIKey: KTUGZQBMSYOYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanamide
• IUPAC传统名: 3-(3,5-dimethylphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanamide
• 别名: 3-(3,5-dimethylphenyl)-N-[1-(1H-tetrazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 4.0463123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8817814
• LogD (pH = 7.4): 0.51719373
• Log P: 2.1213326
• 摩尔折射率: 79.462 cm^3
• 极化性: 28.940067 Å^3
• 极化表面积: 83.56 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: 1.11
• LOG S: -2.14
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5