1-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(2-hydroxyphenoxy)ethan-1-one

• ChemBase编号: 630482
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)C(=O)COc1c(O)cccc1
• Canonical SMILES: Fc1cccc(c1)c1[nH]c2c(n1)CN(CC2)C(=O)COc1ccccc1O
• InChI: InChI=1S/C20H18FN3O3/c21-14-5-3-4-13(10-14)20-22-15-8-9-24(11-16(15)23-20)19(26)12-27-18-7-2-1-6-17(18)25/h1-7,10,25H,8-9,11-12H2,(H,22,23)
• InChIKey: ULIZNWSYUABBKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.917791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0053751
• LogD (pH = 7.4): 2.2117593
• Log P: 2.2165375
• 摩尔折射率: 107.863 cm^3
• 极化性: 37.642906 Å^3
• 极化表面积: 78.45 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: 1.96
• LOG S: -3.55
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4