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

• ChemBase编号: 825494
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C23H28N4O2/c1-14(2)19-12-20(25-24-19)16-7-9-27(10-8-16)23(29)18-13-26(4)21-6-5-15(3)11-17(21)22(18)28/h5-6,11-14,16H,7-10H2,1-4H3,(H,24,25)
• InChIKey: ULWGMMZTCLNUJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3184438
• LogD (pH = 7.4): 3.3192391
• Log P: 3.3192492
• 摩尔折射率: 116.205 cm^3
• 极化性: 43.04796 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: 2.61
• LOG S: -4.29
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3