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

• ChemBase编号: 627259
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1nc(oc1)C(C)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1coc(n1)C(C)C)C
• InChI: InChI=1S/C15H22N4O2/c1-10(2)15-16-11(9-21-15)6-19-5-4-14-12(7-19)13(8-20)17-18(14)3/h9-10,20H,4-8H2,1-3H3
• InChIKey: VEZBHHSJCWYWHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-5-{[2-(propan-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: {5-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {5-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-1-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): 0.14953448
• LogD (pH = 7.4): 0.49543798
• Log P: 0.5022362
• 摩尔折射率: 91.5372 cm^3
• 极化性: 30.474268 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: -0.74
• LOG S: 0.32
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 4