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

• ChemBase编号: 688588
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1nc(oc1C)c1cc2c(cc1)cccc2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1nc(oc1C)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C23H24N4O2/c1-15-20(13-27-10-9-22-19(12-27)21(14-28)25-26(22)2)24-23(29-15)18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11,28H,9-10,12-14H2,1-2H3
• InChIKey: BRRGJBCLODFMLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.013347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4865196
• LogD (pH = 7.4): 2.316281
• Log P: 2.3494577
• 摩尔折射率: 134.5966 cm^3
• 极化性: 44.56983 Å^3
• 极化表面积: 67.32 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: 2.27
• LOG S: -2.96
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 4