2-[3-(2,2-dimethylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide

• ChemBase编号: 654021
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)Nc2noc(c2)C)C1)CC(C)(C)C
• Canonical SMILES: Cc1onc(c1)NC(=O)C(=O)N1CCc2c(C1)c(n[nH]2)CC(C)(C)C
• InChI: InChI=1S/C17H23N5O3/c1-10-7-14(21-25-10)18-15(23)16(24)22-6-5-12-11(9-22)13(20-19-12)8-17(2,3)4/h7H,5-6,8-9H2,1-4H3,(H,19,20)(H,18,21,23)
• InChIKey: ZWVUILUMXAFOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,2-dimethylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• IUPAC传统名: 2-[3-(2,2-dimethylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• 别名: 2-[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N-(5-methylisoxazol-3-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.257925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5923744
• LogD (pH = 7.4): 1.5923316
• Log P: 1.5929103
• 摩尔折射率: 95.6773 cm^3
• 极化性: 34.56632 Å^3
• 极化表面积: 104.12 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: 1.09
• LOG S: -2.64
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 4