4-{2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 819696
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c12C(c3c(OCc4c(F)cccc4)c(OC)ccc3)NCCc2[nH]cn1
• Canonical SMILES: COc1cccc(c1OCc1ccccc1F)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C20H20FN3O2/c1-25-17-8-4-6-14(18-19-16(9-10-22-18)23-12-24-19)20(17)26-11-13-5-2-3-7-15(13)21/h2-8,12,18,22H,9-11H2,1H3,(H,23,24)
• InChIKey: RNUZEDUMQVBYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-{2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-{2-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-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): 1.4678917
• LogD (pH = 7.4): 2.584373
• Log P: 2.7140467
• 摩尔折射率: 97.1494 cm^3
• 极化性: 37.25562 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.75
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 5