2-methyl-5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 597828
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C22H24N4O2/c1-14-5-7-16(8-6-14)18-12-24-25-21(18)17-4-3-9-26(13-17)22(28)19-11-23-15(2)10-20(19)27/h5-8,10-12,17H,3-4,9,13H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: FNZNTBUWURMLGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.121349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3230343
• LogD (pH = 7.4): 2.3230922
• Log P: 2.323101
• 摩尔折射率: 111.6315 cm^3
• 极化性: 42.42653 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.46
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3