5-[(5-fluoro-2-methoxyphenyl)methyl]-2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 632805
• 分子式: C20H19F2N3O
• 平均质量: 355.3811664
• 单一同位素质量: 355.14961868
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)Cc1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CN1CCc2c(C1)nc([nH]2)c1cccc(c1)F)F
• InChI: InChI=1S/C20H19F2N3O/c1-26-19-6-5-16(22)10-14(19)11-25-8-7-17-18(12-25)24-20(23-17)13-3-2-4-15(21)9-13/h2-6,9-10H,7-8,11-12H2,1H3,(H,23,24)
• InChIKey: HYDFFIZSMUTQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-fluoro-2-methoxyphenyl)methyl]-2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[(5-fluoro-2-methoxyphenyl)methyl]-2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(5-fluoro-2-methoxybenzyl)-2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.171257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7133136
• LogD (pH = 7.4): 3.4585023
• Log P: 3.4858086
• 摩尔折射率: 106.941 cm^3
• 极化性: 36.910915 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.73
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4