3-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenol

• ChemBase编号: 364933
• 分子式: C19H16FN3O2
• 平均质量: 337.3476432
• 单一同位素质量: 337.12265499
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)c1cc(O)ccc1)C2
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C19H16FN3O2/c20-14-5-1-3-12(9-14)18-21-16-7-8-23(11-17(16)22-18)19(25)13-4-2-6-15(24)10-13/h1-6,9-10,24H,7-8,11H2,(H,21,22)
• InChIKey: YFGUWNWZMJIRJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenol
• IUPAC传统名: 3-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenol
• 别名: 3-{[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.816442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3425336
• LogD (pH = 7.4): 2.534105
• Log P: 2.5538082
• 摩尔折射率: 102.5714 cm^3
• 极化性: 34.892727 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 1.89
• LOG S: -2.69
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2