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

• ChemBase编号: 642689
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1ccncc1)c1c[nH]nc1
• Canonical SMILES: n1ccc(cc1)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C15H16N6/c1-4-16-5-2-11(1)9-21-6-3-13-14(10-21)20-15(19-13)12-7-17-18-8-12/h1-2,4-5,7-8H,3,6,9-10H2,(H,17,18)(H,19,20)
• InChIKey: JUUGMYFLZZYFLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.576721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4294618
• LogD (pH = 7.4): 0.18014999
• Log P: 0.44458756
• 摩尔折射率: 91.5755 cm^3
• 极化性: 30.997118 Å^3
• 极化表面积: 73.49 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: 0.19
• LOG S: -0.41
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3