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

• ChemBase编号: 713782
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1cc(no1)c1ccccc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1onc(c1)c1ccccc1)CC
• InChI: InChI=1S/C19H22N4O2/c1-2-23-19-8-9-22(12-16(19)18(13-24)20-23)11-15-10-17(21-25-15)14-6-4-3-5-7-14/h3-7,10,24H,2,8-9,11-13H2,1H3
• InChIKey: KWGCSWBNWTWVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-ethyl-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {1-ethyl-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {1-ethyl-5-[(3-phenylisoxazol-5-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: 14.012163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5502925
• LogD (pH = 7.4): 1.7055748
• Log P: 1.7867162
• 摩尔折射率: 108.5402 cm^3
• 极化性: 37.801666 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.03
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5