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

• ChemBase编号: 735349
• 分子式: C17H15F2N5
• 平均质量: 327.3313064
• 单一同位素质量: 327.12955195
• SMILES: c1(nc2c([nH]1)CCN(c1nnc(cc1)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Cc1ccc(nn1)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C17H15F2N5/c1-10-2-5-16(23-22-10)24-7-6-14-15(9-24)21-17(20-14)12-4-3-11(18)8-13(12)19/h2-5,8H,6-7,9H2,1H3,(H,20,21)
• InChIKey: LPNYGLNYSKFQKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.785763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9986632
• LogD (pH = 7.4): 2.332268
• Log P: 2.3385122
• 摩尔折射率: 98.9751 cm^3
• 极化性: 32.199894 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.04
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2