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

• ChemBase编号: 551361
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: n1c([nH]nc1)SCCNC(=O)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)cc(c1)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H19N5O2S/c1-10-5-11(2)7-12(6-10)19-14(22)8-13(21)16-3-4-23-15-17-9-18-20-15/h5-7,9H,3-4,8H2,1-2H3,(H,16,21)(H,19,22)(H,17,18,20)
• InChIKey: JECNYFYFUQHYPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.0137053
• LogD (pH = 7.4): 1.7319494
• Log P: 2.0189278
• 摩尔折射率: 93.4523 cm^3
• 极化性: 34.095734 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 7.407512
• 质子受体: 4
• 质子供体: 3

Provided by Chembridge

• Log P: 2.09
• LOG S: -3.41
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 3