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

• ChemBase编号: 503942
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: c1(C2c3nc[nH]c3CCN2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H15N5/c1-2-4-10(5-3-1)13-11(8-19-20-13)14-15-12(6-7-16-14)17-9-18-15/h1-5,8-9,14,16H,6-7H2,(H,17,18)(H,19,20)
• InChIKey: VKABRABGCHKQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-phenyl-1H-pyrazole
• IUPAC传统名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-phenyl-1H-pyrazole
• 别名: 4-(3-phenyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.926901
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.19629358
• LogD (pH = 7.4): 1.194499
• Log P: 1.4994738
• 摩尔折射率: 77.8456 cm^3
• 极化性: 30.752932 Å^3
• 极化表面积: 69.39 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: 3
• Log P: 0.65
• LOG S: -0.68
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 2