4,6-dimethyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 266568
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c(n[nH]c1)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCc1c[nH]nc1C
• InChI: InChI=1S/C13H16N4O2/c1-7-4-8(2)16-13(19)11(7)12(18)14-5-10-6-15-17-9(10)3/h4,6H,5H2,1-3H3,(H,14,18)(H,15,17)(H,16,19)
• InChIKey: CBTICMKBJPXOLP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12903882
• PubChem SID: 164322478
• PubChem CID: 47002742

理论计算性质

• Acid pKa: 11.034735
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.37468863
• LogD (pH = 7.4): -0.37380195
• Log P: -0.3737003
• 摩尔折射率: 73.8311 cm^3
• 极化性: 26.701918 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): -0.325

产品相关信息

• 纯度: 95%