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

• ChemBase编号: 621434
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: c1(n(nnn1)C)SCCNC(=O)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1C)C)NCCSc1nnnn1C
• InChI: InChI=1S/C15H20N6O2S/c1-10-4-5-12(11(2)8-10)17-14(23)9-13(22)16-6-7-24-15-18-19-20-21(15)3/h4-5,8H,6-7,9H2,1-3H3,(H,16,22)(H,17,23)
• InChIKey: LRFZMORYMAMRLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanediamide
• 别名: N-(2,4-dimethylphenyl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}malonamide

理论计算性质

JChem

• Acid pKa: 13.228548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7807293
• LogD (pH = 7.4): 1.7807287
• Log P: 1.7807293
• 摩尔折射率: 108.0674 cm^3
• 极化性: 35.025936 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.66
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7