5-acetyl-3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 316424
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-4-13-10-20-22-17(13)14-5-7-23(8-6-14)19(26)16-9-15(12(3)24)11(2)21-18(16)25/h9-10,14H,4-8H2,1-3H3,(H,20,22)(H,21,25)
• InChIKey: MVRSTPILXQYOSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-3-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 5-acetyl-3-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.188946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5865314
• LogD (pH = 7.4): 0.58605057
• Log P: 0.58667725
• 摩尔折射率: 101.1743 cm^3
• 极化性: 37.101124 Å^3
• 极化表面积: 95.16 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: 0.29
• LOG S: -3.36
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 4