5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-phenyl-1H-pyrazole

• ChemBase编号: 459088
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: c1(n(ncc1)c1ccccc1)C1c2nc[nH]c2CCN1
• Canonical SMILES: c1ccc(cc1)n1nccc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H15N5/c1-2-4-11(5-3-1)20-13(7-9-19-20)15-14-12(6-8-16-15)17-10-18-14/h1-5,7,9-10,15-16H,6,8H2,(H,17,18)
• InChIKey: QBHQDVWGUDHWSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.92706
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.034719113
• LogD (pH = 7.4): 1.0676845
• Log P: 1.1680337
• 摩尔折射率: 77.6332 cm^3
• 极化性: 30.058313 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -0.82
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2