N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 755446
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: n1(c(cc(n1)C)CNC(=O)c1cc(=O)c(c[nH]1)OC)C
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C13H16N4O3/c1-8-4-9(17(2)16-8)6-15-13(19)10-5-11(18)12(20-3)7-14-10/h4-5,7H,6H2,1-3H3,(H,14,18)(H,15,19)
• InChIKey: ZNFJEAHPESXJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.280618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.61309737
• LogD (pH = 7.4): -0.6175987
• Log P: -0.6121809
• 摩尔折射率: 86.3442 cm^3
• 极化性: 27.353382 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: -1.8
• LOG S: -0.99
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 4