6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 851635
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)c1c(onc1CC)C)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1c(C)onc1CC
• InChI: InChI=1S/C15H20N4O4/c1-3-11-13(9(2)23-17-11)15(22)18-5-4-10-12(8-18)16-19(6-7-20)14(10)21/h16,20H,3-8H2,1-2H3
• InChIKey: JDIZSZGPNSCJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 6-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-2-(2-hydroxyethyl)-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 15.523904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.010254
• LogD (pH = 7.4): -1.0102471
• Log P: -1.010247
• 摩尔折射率: 95.2975 cm^3
• 极化性: 30.664291 Å^3
• 极化表面积: 98.91 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: 2
• Log P: -0.94
• LOG S: -2.04
• 极化表面积: 104.36 Å^2
• 可自由旋转的化学键: 4