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

• ChemBase编号: 775624
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(n(nc(n1)CCSC)C1Cc2c(C1)cccc2)C1OCCOC1
• Canonical SMILES: CSCCc1nn(c(n1)C1COCCO1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2S/c1-24-9-6-17-19-18(16-12-22-7-8-23-16)21(20-17)15-10-13-4-2-3-5-14(13)11-15/h2-5,15-16H,6-12H2,1H3
• InChIKey: HQSRBHFIHGOVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-5-(1,4-dioxan-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-5-(1,4-dioxan-2-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-5-(1,4-dioxan-2-yl)-3-[2-(methylthio)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): 3.110401
• LogD (pH = 7.4): 3.110412
• Log P: 3.1104121
• 摩尔折射率: 107.9024 cm^3
• 极化性: 36.936443 Å^3
• 极化表面积: 49.17 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: 0
• Log P: 2.55
• LOG S: -3.9
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5