4-{5-[(4-methoxy-2,3-dimethylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole

• ChemBase编号: 654675
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1c(c(c(cc1)OC)C)C)c1c[nH]nc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C19H23N5O/c1-12-13(2)18(25-3)5-4-14(12)10-24-7-6-16-17(11-24)23-19(22-16)15-8-20-21-9-15/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: KFRVOAAMSPCWMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methoxy-2,3-dimethylphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole
• IUPAC传统名: 4-{5-[(4-methoxy-2,3-dimethylphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1H-pyrazole
• 别名: 5-(4-methoxy-2,3-dimethylbenzyl)-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: 11.576717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76137936
• LogD (pH = 7.4): 2.306638
• Log P: 2.5314314
• 摩尔折射率: 110.278 cm^3
• 极化性: 37.94623 Å^3
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -2.8
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 4