3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)benzamide

• ChemBase编号: 623681
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1cc(Cn2nc(cc2C)C)ccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H22N4O2/c1-13-8-16(4)24(19(25)9-13)22-20(26)18-7-5-6-17(11-18)12-23-15(3)10-14(2)21-23/h5-11H,12H2,1-4H3,(H,22,26)
• InChIKey: FIBLUHZMZPYMOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)benzamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.614451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2075179
• LogD (pH = 7.4): 2.2102504
• Log P: 2.2102857
• 摩尔折射率: 114.94 cm^3
• 极化性: 37.733173 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: 2.33
• LOG S: -3.75
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4