5-methoxy-2-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4H-pyran-4-one

• ChemBase编号: 425018
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(=O)c(co1)OC)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1coc(cc1=O)CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H21N3O3/c1-28-22-14-29-16(11-21(22)27)12-26-10-9-20-19(13-26)23(25-24-20)18-8-4-6-15-5-2-3-7-17(15)18/h2-8,11,14H,9-10,12-13H2,1H3,(H,24,25)
• InChIKey: AQZUTYFICNWLSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyran-4-one
• 别名: 5-methoxy-2-{[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 14.311836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1217978
• LogD (pH = 7.4): 3.058801
• Log P: 3.1034896
• 摩尔折射率: 114.5556 cm^3
• 极化性: 45.007828 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.94
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4