3-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase编号: 545661
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: n1(nc(cc1C)C)c1cc(CN2C(c3c([nH]cn3)CC2)c2cnccc2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C23H24N6/c1-16-11-17(2)29(27-16)20-7-3-5-18(12-20)14-28-10-8-21-22(26-15-25-21)23(28)19-6-4-9-24-13-19/h3-7,9,11-13,15,23H,8,10,14H2,1-2H3,(H,25,26)
• InChIKey: JLFKYYUFEFVLOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC传统名: 3-(5-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• 别名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.9382925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4994724
• LogD (pH = 7.4): 2.4065998
• Log P: 2.4688127
• 摩尔折射率: 115.2473 cm^3
• 极化性: 44.128532 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.76
• LOG S: -1.2
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4