3-[5-(2-methoxynaphthalen-1-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine

• ChemBase编号: 555995
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: c12c(nc([nH]2)c2c3c(ccc2OC)cccc3)n(nc1c1cnccc1)C
• Canonical SMILES: COc1ccc2c(c1c1nc3c([nH]1)c(nn3C)c1cccnc1)cccc2
• InChI: InChI=1S/C21H17N5O/c1-26-21-19(18(25-26)14-7-5-11-22-12-14)23-20(24-21)17-15-8-4-3-6-13(15)9-10-16(17)27-2/h3-12H,1-2H3,(H,23,24)
• InChIKey: YLWVBAXIYSZQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methoxynaphthalen-1-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• IUPAC传统名: 3-[5-(2-methoxynaphthalen-1-yl)-1-methyl-4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• 别名: 5-(2-methoxy-1-naphthyl)-1-methyl-3-pyridin-3-yl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.372323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3449721
• LogD (pH = 7.4): 3.331686
• Log P: 3.3703558
• 摩尔折射率: 124.6963 cm^3
• 极化性: 43.023514 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -6.12
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5