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

• ChemBase编号: 434103
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C22H24N4O2/c1-15-7-9-16(10-8-15)19-13-23-24-20(19)17-5-3-12-26(14-17)22(28)18-6-4-11-25(2)21(18)27/h4,6-11,13,17H,3,5,12,14H2,1-2H3,(H,23,24)
• InChIKey: JQGOGOIVCFDUGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0877478
• LogD (pH = 7.4): 2.0878139
• Log P: 2.0878146
• 摩尔折射率: 111.138 cm^3
• 极化性: 42.42653 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.95
• LOG S: -3.61
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3