2-({4-[5-(2-fluorophenyl)furan-2-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-imidazole

• ChemBase编号: 816516
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c12C(c3oc(c4c(F)cccc4)cc3)N(Cc3ncc[nH]3)CCc1[nH]cn2
• Canonical SMILES: Fc1ccccc1c1ccc(o1)C1N(CCc2c1nc[nH]2)Cc1ncc[nH]1
• InChI: InChI=1S/C20H18FN5O/c21-14-4-2-1-3-13(14)16-5-6-17(27-16)20-19-15(24-12-25-19)7-10-26(20)11-18-22-8-9-23-18/h1-6,8-9,12,20H,7,10-11H2,(H,22,23)(H,24,25)
• InChIKey: GVZNMJLOJFLYKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[5-(2-fluorophenyl)furan-2-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-imidazole
• IUPAC传统名: 2-({4-[5-(2-fluorophenyl)furan-2-yl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-imidazole
• 别名: 4-[5-(2-fluorophenyl)-2-furyl]-5-(1H-imidazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.439788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.62545806
• LogD (pH = 7.4): 1.9292183
• Log P: 1.9946066
• 摩尔折射率: 99.2041 cm^3
• 极化性: 38.69307 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.88
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4