1,3-dimethyl-4-{8-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carbonyl}piperazin-2-one

• ChemBase编号: 538264
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: N1(C(=O)c2c3c(nc(c4cn(nc4)C(C)C)c2)c(ccc3)C)C(C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN(C1C)C(=O)c1cc(nc2c1cccc2C)c1cnn(c1)C(C)C
• InChI: InChI=1S/C23H27N5O2/c1-14(2)28-13-17(12-24-28)20-11-19(18-8-6-7-15(3)21(18)25-20)23(30)27-10-9-26(5)22(29)16(27)4/h6-8,11-14,16H,9-10H2,1-5H3
• InChIKey: FCGQMLOWKWTFNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-{8-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carbonyl}piperazin-2-one
• IUPAC传统名: 4-[2-(1-isopropylpyrazol-4-yl)-8-methylquinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• 别名: 4-{[2-(1-isopropyl-1H-pyrazol-4-yl)-8-methylquinolin-4-yl]carbonyl}-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.664223
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.692201
• LogD (pH = 7.4): 2.6922643
• Log P: 2.692265
• 摩尔折射率: 126.9524 cm^3
• 极化性: 46.292416 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.26
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3