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

• ChemBase编号: 462074
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1c(onc1C)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1c(C)noc1C)CC
• InChI: InChI=1S/C15H22N4O2/c1-4-19-15-5-6-18(8-13(15)14(9-20)16-19)7-12-10(2)17-21-11(12)3/h20H,4-9H2,1-3H3
• InChIKey: KGJYQGWYNDGZFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.012167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0835099
• LogD (pH = 7.4): 0.081287324
• Log P: 0.1645709
• 摩尔折射率: 93.6397 cm^3
• 极化性: 30.399736 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: -0.25
• LOG S: -0.1
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 4