N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-3-methylthiophene-2-carboxamide

• ChemBase编号: 865509
• 分子式: C17H16N4O2S2
• 平均质量: 372.46454
• 单一同位素质量: 372.07146777
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)c2c(ccs2)C)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)c1sccc1C
• InChI: InChI=1S/C17H16N4O2S2/c1-3-24-17-19-15(22)13(20-21-17)11-6-4-5-7-12(11)18-16(23)14-10(2)8-9-25-14/h4-9H,3H2,1-2H3,(H,18,23)(H,19,21,22)
• InChIKey: AUQPXECEDKZOHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}-3-methylthiophene-2-carboxamide
• 别名: N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-3-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9070044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8845494
• LogD (pH = 7.4): 3.7835364
• Log P: 3.8860533
• 摩尔折射率: 102.3397 cm^3
• 极化性: 37.61821 Å^3
• 极化表面积: 82.92 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: 0.89
• LOG S: -2.68
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5