4,6-dimethyl-2-oxo-N-(1H-pyrazol-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 266739
• 分子式: C12H14N4O2
• 平均质量: 246.26516
• 单一同位素质量: 246.11167571
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c[nH]nc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1c[nH]nc1
• InChI: InChI=1S/C12H14N4O2/c1-7-3-8(2)16-12(18)10(7)11(17)13-4-9-5-14-15-6-9/h3,5-6H,4H2,1-2H3,(H,13,17)(H,14,15)(H,16,18)
• InChIKey: PSYXUJNIOOEULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-(1H-pyrazol-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-(1H-pyrazol-4-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-(1H-pyrazol-4-ylmethyl)-1,2-dihydropyridine-3-carboxamide

登记号

• MDL号: MFCD12902975
• PubChem SID: 164322649
• PubChem CID: 47002815

理论计算性质

• Acid pKa: 11.034494
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5051844
• LogD (pH = 7.4): -0.50516117
• Log P: -0.50507045
• 摩尔折射率: 69.2396 cm^3
• 极化性: 24.946241 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.544

产品相关信息

• 纯度: 95%