3-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 632219
• 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(cc1)C(C)C)C(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-15(2)20-9-8-18(22(28)25-20)23(29)27-12-10-17(11-13-27)21-19(14-24-26-21)16-6-4-3-5-7-16/h3-9,14-15,17H,10-13H2,1-2H3,(H,24,26)(H,25,28)
• InChIKey: AGHGLEPGRDCIDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.398659
• LogD (pH = 7.4): 2.398532
• Log P: 2.3987284
• 摩尔折射率: 116.1136 cm^3
• 极化性: 44.35042 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.59
• LOG S: -4.26
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4