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

• ChemBase编号: 534471
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c12C(c3c(cc(n4nccc4)cc3)C)NCCc2[nH]cn1
• Canonical SMILES: Cc1cc(ccc1C1NCCc2c1nc[nH]2)n1cccn1
• InChI: InChI=1S/C16H17N5/c1-11-9-12(21-8-2-6-20-21)3-4-13(11)15-16-14(5-7-17-15)18-10-19-16/h2-4,6,8-10,15,17H,5,7H2,1H3,(H,18,19)
• InChIKey: DVIVIWKVTCVSOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-methylphenyl)-1H-pyrazole
• IUPAC传统名: 1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-methylphenyl)pyrazole
• 别名: 4-[2-methyl-4-(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: 12.943866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.09148926
• LogD (pH = 7.4): 1.3651918
• Log P: 1.761454
• 摩尔折射率: 82.7969 cm^3
• 极化性: 31.823233 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: 1.25
• LOG S: -1.3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2