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

• ChemBase编号: 580880
• 分子式: C13H11F2N3O2
• 平均质量: 279.2421464
• 单一同位素质量: 279.08193305
• SMILES: c12C(c3c4OC(Oc4ccc3)(F)F)NCCc2[nH]cn1
• Canonical SMILES: FC1(F)Oc2c(O1)c(ccc2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H11F2N3O2/c14-13(15)19-9-3-1-2-7(12(9)20-13)10-11-8(4-5-16-10)17-6-18-11/h1-3,6,10,16H,4-5H2,(H,17,18)
• InChIKey: KCGOYYXXOXWEDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.942821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9912302
• LogD (pH = 7.4): 2.063657
• Log P: 2.178192
• 摩尔折射率: 63.2308 cm^3
• 极化性: 25.009613 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -2.2
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 1