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

• ChemBase编号: 356887
• 分子式: C19H17ClFN3O
• 平均质量: 357.8091832
• 单一同位素质量: 357.10441808
• SMILES: C1(N(Cc2c(O)cccc2)CCc2c1nc[nH]2)c1c(Cl)cccc1F
• Canonical SMILES: Oc1ccccc1CN1CCc2c(C1c1c(F)cccc1Cl)nc[nH]2
• InChI: InChI=1S/C19H17ClFN3O/c20-13-5-3-6-14(21)17(13)19-18-15(22-11-23-18)8-9-24(19)10-12-4-1-2-7-16(12)25/h1-7,11,19,25H,8-10H2,(H,22,23)
• InChIKey: DSQAQHOOEZYUHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.735433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.821378
• LogD (pH = 7.4): 3.638003
• Log P: 3.7129164
• 摩尔折射率: 96.3034 cm^3
• 极化性: 36.552967 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -1.85
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3