7-{[4-(methylsulfanyl)phenyl]methyl}-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 440157
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(SC)cc1)C1OCCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C18H24N4OS/c1-24-15-6-4-14(5-7-15)13-21-9-8-17-19-20-18(22(17)11-10-21)16-3-2-12-23-16/h4-7,16H,2-3,8-13H2,1H3
• InChIKey: ZWWWZBQYYFRTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(methylsulfanyl)phenyl]methyl}-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-{[4-(methylsulfanyl)phenyl]methyl}-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[4-(methylthio)benzyl]-3-(tetrahydro-2-furanyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28624883
• LogD (pH = 7.4): 1.469457
• Log P: 2.1174383
• 摩尔折射率: 100.2777 cm^3
• 极化性: 37.910046 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.87
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3