1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 428708
• 分子式: C17H19F2N3O2S
• 平均质量: 367.4134664
• 单一同位素质量: 367.1166043
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C(CCSC)O)C2)c1c(cc(cc1)F)F
• Canonical SMILES: CSCCC(C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F)O
• InChI: InChI=1S/C17H19F2N3O2S/c1-25-7-5-15(23)17(24)22-6-4-13-14(9-22)21-16(20-13)11-3-2-10(18)8-12(11)19/h2-3,8,15,23H,4-7,9H2,1H3,(H,20,21)
• InChIKey: SMAPPAXOKBQLPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• 别名: 1-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-4-(methylthio)-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 11.266317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4304545
• LogD (pH = 7.4): 1.5470679
• Log P: 1.5488456
• 摩尔折射率: 103.4212 cm^3
• 极化性: 35.70193 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 1.82
• LOG S: -3.43
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5