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

• ChemBase编号: 315369
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c1(cn(nc1C)c1ccccc1)C1c2nc[nH]c2CCN1
• Canonical SMILES: Cc1nn(cc1C1NCCc2c1nc[nH]2)c1ccccc1
• InChI: InChI=1S/C16H17N5/c1-11-13(9-21(20-11)12-5-3-2-4-6-12)15-16-14(7-8-17-15)18-10-19-16/h2-6,9-10,15,17H,7-8H2,1H3,(H,18,19)
• InChIKey: VTAZJNCDNIGPJO-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-methyl-1-phenyl-1H-pyrazole
• IUPAC传统名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-methyl-1-phenylpyrazole
• 别名: 4-(3-methyl-1-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: 12.942601
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.027347714
• LogD (pH = 7.4): 1.2188661
• Log P: 1.3794028
• 摩尔折射率: 82.3472 cm^3
• 极化性: 31.8212 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: 1.02
• LOG S: -1.1
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2