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

• ChemBase编号: 858363
• 分子式: C16H17F2N3S
• 平均质量: 321.3880864
• 单一同位素质量: 321.111125
• SMILES: c1(nc2c([nH]1)CCN(C2)C1CCSC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C1CSCC1
• InChI: InChI=1S/C16H17F2N3S/c17-10-1-2-12(13(18)7-10)16-19-14-3-5-21(8-15(14)20-16)11-4-6-22-9-11/h1-2,7,11H,3-6,8-9H2,(H,19,20)
• InChIKey: HQBFAVYZKUZOPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.794318
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.37723818
• LogD (pH = 7.4): 2.10875
• Log P: 2.5557997
• 摩尔折射率: 95.6069 cm^3
• 极化性: 32.679276 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.53
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2