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

• ChemBase编号: 476357
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c12C(N(Cc3oc(c4n[nH]cc4)cc3)CCc1[nH]cn2)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C20H19N5O2/c26-14-3-1-2-13(10-14)20-19-17(21-12-22-19)7-9-25(20)11-15-4-5-18(27-15)16-6-8-23-24-16/h1-6,8,10,12,20,26H,7,9,11H2,(H,21,22)(H,23,24)
• InChIKey: FSEFAUNEQAPUFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.385753
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3094391
• LogD (pH = 7.4): 2.2155976
• Log P: 2.2836773
• 摩尔折射率: 102.0022 cm^3
• 极化性: 39.644787 Å^3
• 极化表面积: 93.97 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: 5
• 质子供体: 3
• Log P: 1.02
• LOG S: -2.13
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4