2-[(diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid

• ChemBase编号: 120404
• 分子式: C17H13N3O2S
• 平均质量: 323.36902
• 单一同位素质量: 323.07284767
• SMILES: c1(nnc(nc1c1ccccc1)SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(c(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H13N3O2S/c21-14(22)11-23-17-18-15(12-7-3-1-4-8-12)16(19-20-17)13-9-5-2-6-10-13/h1-10H,11H2,(H,21,22)
• InChIKey: ROQIGRLJUBETSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
• IUPAC传统名: [(diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
• 别名: 2-((5,6-diphenyl-1,2,4-triazin-3-yl)thio)acetic acid

登记号

• PubChem SID: 162214757
• PubChem CID: 2771875

理论计算性质

• Acid pKa: 3.8510427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9568281
• LogD (pH = 7.4): 0.37156036
• Log P: 3.6097693
• 摩尔折射率: 91.0511 cm^3
• 极化性: 36.870327 Å^3
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true