7-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 695462
• 分子式: C15H16F3N5OS
• 平均质量: 371.3806496
• 单一同位素质量: 371.10276582
• SMILES: n1(c(nc(n1)CCSC)c1cc2NC(=O)CNc2cc1)CC(F)(F)F
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc2c(c1)NC(=O)CN2)CC(F)(F)F
• InChI: InChI=1S/C15H16F3N5OS/c1-25-5-4-12-21-14(23(22-12)8-15(16,17)18)9-2-3-10-11(6-9)20-13(24)7-19-10/h2-3,6,19H,4-5,7-8H2,1H3,(H,20,24)
• InChIKey: HCQDSQCTXDUCSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-{5-[2-(methylsulfanyl)ethyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-[3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.971301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7582893
• LogD (pH = 7.4): 2.7583668
• Log P: 2.758369
• 摩尔折射率: 114.8905 cm^3
• 极化性: 33.253494 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.37
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6