2-(methylsulfanyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 837156
• 分子式: C12H14N4O2S
• 平均质量: 278.33016
• 单一同位素质量: 278.08374671
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1c(SC)cccc1)C
• Canonical SMILES: CSc1ccccc1C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C12H14N4O2S/c1-7(10-14-12(18)16-15-10)13-11(17)8-5-3-4-6-9(8)19-2/h3-7H,1-2H3,(H,13,17)(H2,14,15,16,18)
• InChIKey: RYEKZMHYQLIHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 2-(methylsulfanyl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 2-(methylthio)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.38245
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.385488
• LogD (pH = 7.4): 1.346383
• Log P: 1.3860141
• 摩尔折射率: 73.8924 cm^3
• 极化性: 27.80468 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.27
• LOG S: -2.77
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4