2-(2,4-difluorophenyl)-5-[3-(methylsulfanyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 864824
• 分子式: C16H19F2N3S
• 平均质量: 323.4039664
• 单一同位素质量: 323.12677506
• SMILES: c1(nc2c([nH]1)CCN(C2)CCCSC)c1c(cc(cc1)F)F
• Canonical SMILES: CSCCCN1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C16H19F2N3S/c1-22-8-2-6-21-7-5-14-15(10-21)20-16(19-14)12-4-3-11(17)9-13(12)18/h3-4,9H,2,5-8,10H2,1H3,(H,19,20)
• InChIKey: DBAWKMJMFDSFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-5-[3-(methylsulfanyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(2,4-difluorophenyl)-5-[3-(methylsulfanyl)propyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(2,4-difluorophenyl)-5-[3-(methylthio)propyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.794605
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.31867844
• LogD (pH = 7.4): 2.1323814
• Log P: 2.927243
• 摩尔折射率: 97.7025 cm^3
• 极化性: 33.397396 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.89
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5