1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylsulfanyl)ethyl]-5-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 590077
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1(c(nc(n1)CCSC)C1CCOCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CSCCc1nn(c(n1)C1CCOCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3OS/c1-24-11-8-18-20-19(14-6-9-23-10-7-14)22(21-18)17-12-15-4-2-3-5-16(15)13-17/h2-5,14,17H,6-13H2,1H3
• InChIKey: SETCBNMWUWXLPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylsulfanyl)ethyl]-5-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylsulfanyl)ethyl]-5-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylthio)ethyl]-5-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7617953
• LogD (pH = 7.4): 3.7621098
• Log P: 3.7621136
• 摩尔折射率: 111.3799 cm^3
• 极化性: 38.001144 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.25
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5