6-methyl-4-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 836391
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N2CC(c3[nH]ncc3)CCC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C19H20N4O2/c1-12-4-5-17-14(9-12)15(10-18(24)21-17)19(25)23-8-2-3-13(11-23)16-6-7-20-22-16/h4-7,9-10,13H,2-3,8,11H2,1H3,(H,20,22)(H,21,24)
• InChIKey: MNTJEJFBEALHLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286192
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7008775
• LogD (pH = 7.4): 1.7010353
• Log P: 1.7010378
• 摩尔折射率: 98.2639 cm^3
• 极化性: 35.843163 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.92
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2