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

• ChemBase编号: 597597
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c12C(c3c(Cn4nccc4)cccc3)NCCc2[nH]cn1
• Canonical SMILES: c1cnn(c1)Cc1ccccc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H17N5/c1-2-5-13(12(4-1)10-21-9-3-7-20-21)15-16-14(6-8-17-15)18-11-19-16/h1-5,7,9,11,15,17H,6,8,10H2,(H,18,19)
• InChIKey: PDMSTCKGCOTDJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 31.1347 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.943852
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47124803
• LogD (pH = 7.4): 0.9591093
• Log P: 1.3145473
• 摩尔折射率: 92.91 cm^3

Provided by Chembridge

• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 0.58
• LOG S: -0.73