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

• ChemBase编号: 788235
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1c(n2nccc2)ccc(c1)OC)c1c[nH]nc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1)n1cccn1
• InChI: InChI=1S/C20H21N7O/c1-28-16-3-4-19(27-7-2-6-23-27)14(9-16)12-26-8-5-17-18(13-26)25-20(24-17)15-10-21-22-11-15/h2-4,6-7,9-11H,5,8,12-13H2,1H3,(H,21,22)(H,24,25)
• InChIKey: SVNXRHGSJIIBGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.576711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.02782118
• LogD (pH = 7.4): 1.4404187
• Log P: 1.5904073
• 摩尔折射率: 118.5573 cm^3
• 极化性: 41.489426 Å^3
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.2
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 5