N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 741205
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C14H18N4O2/c1-4-12(17-7-5-6-15-17)14(20)16-18-11(3)8-10(2)9-13(18)19/h5-9,12H,4H2,1-3H3,(H,16,20)
• InChIKey: WBPOOWBGDFXRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2-(pyrazol-1-yl)butanamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 9.728079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0664409
• LogD (pH = 7.4): 1.0647638
• Log P: 1.066568
• 摩尔折射率: 88.4325 cm^3
• 极化性: 28.617167 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.11
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4