5,6-dimethyl-3-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 685923
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C23H26N4O2/c1-14-5-4-6-18(11-14)20-13-24-26-21(20)17-7-9-27(10-8-17)23(29)19-12-15(2)16(3)25-22(19)28/h4-6,11-13,17H,7-10H2,1-3H3,(H,24,26)(H,25,28)
• InChIKey: LLAFWJHUKRKNLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2679477
• LogD (pH = 7.4): 2.2679188
• Log P: 2.2680159
• 摩尔折射率: 116.4412 cm^3
• 极化性: 44.271626 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: 2.77
• LOG S: -4.41
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3