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

• ChemBase编号: 356732
• 分子式: C17H19F2N3S2
• 平均质量: 367.4796664
• 单一同位素质量: 367.09884606
• SMILES: c1(nc2c([nH]1)CCN(C2)C1CSCCSC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C1CSCCSC1
• InChI: InChI=1S/C17H19F2N3S2/c18-11-1-2-13(14(19)7-11)17-20-15-3-4-22(8-16(15)21-17)12-9-23-5-6-24-10-12/h1-2,7,12H,3-6,8-10H2,(H,20,21)
• InChIKey: YXOASKPXZFJBAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7942915
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.99707234
• LogD (pH = 7.4): 2.6013
• Log P: 2.8726163
• 摩尔折射率: 108.2246 cm^3
• 极化性: 37.581272 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: 2.76
• LOG S: -3.23
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2