2-{3-[2-(3-chloro-4-fluorophenyl)-1H-imidazol-1-yl]phenyl}acetic acid

• ChemBase编号: 789918
• 分子式: C17H12ClFN2O2
• 平均质量: 330.7407832
• 单一同位素质量: 330.05713353
• SMILES: c1(n(c2cc(CC(=O)O)ccc2)ccn1)c1cc(c(cc1)F)Cl
• Canonical SMILES: OC(=O)Cc1cccc(c1)n1ccnc1c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H12ClFN2O2/c18-14-10-12(4-5-15(14)19)17-20-6-7-21(17)13-3-1-2-11(8-13)9-16(22)23/h1-8,10H,9H2,(H,22,23)
• InChIKey: MINZLYQDBOSACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(3-chloro-4-fluorophenyl)-1H-imidazol-1-yl]phenyl}acetic acid
• IUPAC传统名: {3-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]phenyl}acetic acid
• 别名: {3-[2-(3-chloro-4-fluorophenyl)-1H-imidazol-1-yl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.114667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.824539
• LogD (pH = 7.4): 1.4682193
• Log P: 2.9379854
• 摩尔折射率: 105.4368 cm^3
• 极化性: 33.42802 Å^3
• 极化表面积: 55.12 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: 4.84
• LOG S: -5.35
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4