1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-4-methoxyphenyl)-1H-pyrazole

• ChemBase编号: 789949
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c12C(c3c(n4nccc4)ccc(c3)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1ccc(c(c1)C1NCCc2c1nc[nH]2)n1cccn1
• InChI: InChI=1S/C16H17N5O/c1-22-11-3-4-14(21-8-2-6-20-21)12(9-11)15-16-13(5-7-17-15)18-10-19-16/h2-4,6,8-10,15,17H,5,7H2,1H3,(H,18,19)
• InChIKey: QBCIUCANEFOKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-4-methoxyphenyl)-1H-pyrazole
• IUPAC传统名: 1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-4-methoxyphenyl)pyrazole
• 别名: 4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.943127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58353436
• LogD (pH = 7.4): 0.79654336
• Log P: 1.0903614
• 摩尔折射率: 84.2189 cm^3
• 极化性: 32.56397 Å^3
• 极化表面积: 67.76 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: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -1.24
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 3