2-[4-(methylsulfanyl)phenyl]-1-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one

• ChemBase编号: 342309
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n12c(nnc1CCN(C(=O)Cc1ccc(SC)cc1)CC2)C(C)C
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C18H24N4OS/c1-13(2)18-20-19-16-8-9-21(10-11-22(16)18)17(23)12-14-4-6-15(24-3)7-5-14/h4-7,13H,8-12H2,1-3H3
• InChIKey: FKJGPTRGQNDKGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(methylsulfanyl)phenyl]-1-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one
• IUPAC传统名: 1-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: 3-isopropyl-7-{[4-(methylthio)phenyl]acetyl}-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2536445
• LogD (pH = 7.4): 2.2540839
• Log P: 2.2540894
• 摩尔折射率: 100.1199 cm^3
• 极化性: 37.71171 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2