2-ethoxy-6-{[4-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol

• ChemBase编号: 591943
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(F)ccc1)Cc1c(c(OCC)ccc1)O
• Canonical SMILES: CCOc1cccc(c1O)CN1CCc2c(C1c1cccc(c1)F)nc[nH]2
• InChI: InChI=1S/C21H22FN3O2/c1-2-27-18-8-4-6-15(21(18)26)12-25-10-9-17-19(24-13-23-17)20(25)14-5-3-7-16(22)11-14/h3-8,11,13,20,26H,2,9-10,12H2,1H3,(H,23,24)
• InChIKey: NEGDQPIAOYZEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[4-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[4-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol
• 别名: 2-ethoxy-6-{[4-(3-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: 9.181405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1199448
• LogD (pH = 7.4): 3.2053552
• Log P: 3.3080084
• 摩尔折射率: 102.7104 cm^3
• 极化性: 39.025497 Å^3
• 极化表面积: 61.38 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: 1.99
• LOG S: -2.57
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5