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

• ChemBase编号: 728762
• 分子式: C22H20FN5O
• 平均质量: 389.4255032
• 单一同位素质量: 389.16518851
• SMILES: N1(C(c2c([nH]cn2)CC1)c1c(O)cccc1)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCc2c(C1c1ccccc1O)nc[nH]2
• InChI: InChI=1S/C22H20FN5O/c23-16-7-5-14(6-8-16)20-15(11-26-27-20)12-28-10-9-18-21(25-13-24-18)22(28)17-3-1-2-4-19(17)29/h1-8,11,13,22,29H,9-10,12H2,(H,24,25)(H,26,27)
• InChIKey: QMELLOGBBQXORY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.693919
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6463302
• LogD (pH = 7.4): 3.12284
• Log P: 3.2473674
• 摩尔折射率: 109.9502 cm^3
• 极化性: 42.411587 Å^3
• 极化表面积: 80.83 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: 3
• Log P: 1.64
• LOG S: -1.85
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4