1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-1H-pyrazole

• ChemBase编号: 760769
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: n1c([nH]c2c1CNCC2)c1cc(n2nccc2)ccc1
• Canonical SMILES: c1cc(cc(c1)n1cccn1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C15H15N5/c1-3-11(9-12(4-1)20-8-2-6-17-20)15-18-13-5-7-16-10-14(13)19-15/h1-4,6,8-9,16H,5,7,10H2,(H,18,19)
• InChIKey: CCNZHHBJCHDMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-1H-pyrazole
• IUPAC传统名: 1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)pyrazole
• 别名: 2-[3-(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: 12.223186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.226256
• LogD (pH = 7.4): 0.49931622
• Log P: 1.3363734
• 摩尔折射率: 88.4994 cm^3
• 极化性: 30.74865 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: 0.96
• LOG S: -0.95
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2