2-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 407324
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C21H24N4O2/c1-13(2)17-11-18(24-23-17)14-7-9-25(10-8-14)21(27)19-12-20(26)15-5-3-4-6-16(15)22-19/h3-6,11-14H,7-10H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: IVHXVXLFVPICOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.290485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0088105
• LogD (pH = 7.4): 2.9604666
• Log P: 3.010279
• 摩尔折射率: 108.16 cm^3
• 极化性: 39.44515 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: 3.58
• LOG S: -4.92
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3