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

• ChemBase编号: 355656
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: n1(c(nc(n1)CCSC)C(Cn1ncnc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CSCCc1nn(c(n1)C(Cn1cncn1)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N6S/c1-14(11-24-13-20-12-21-24)19-22-18(7-8-26-2)23-25(19)17-9-15-5-3-4-6-16(15)10-17/h3-6,12-14,17H,7-11H2,1-2H3
• InChIKey: ZXRACHHLQAFNSS-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-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylsulfanyl)ethyl]-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylthio)ethyl]-5-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.455862
• LogD (pH = 7.4): 3.4563637
• Log P: 3.45637
• 摩尔折射率: 129.4795 cm^3
• 极化性: 39.797916 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.94
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7