4-[2-(1-ethyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one

• ChemBase编号: 568158
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(=O)c2cc(c3cn(nc3)CC)nc3c2cccc3)C(C(=O)N(CC1)C)C
• Canonical SMILES: CCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1CCN(C(=O)C1C)C
• InChI: InChI=1S/C21H23N5O2/c1-4-25-13-15(12-22-25)19-11-17(16-7-5-6-8-18(16)23-19)21(28)26-10-9-24(3)20(27)14(26)2/h5-8,11-14H,4,9-10H2,1-3H3
• InChIKey: KVMBXXIDBXKECD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-ethyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• 别名: 4-{[2-(1-ethyl-1H-pyrazol-4-yl)quinolin-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): 1.7622015
• LogD (pH = 7.4): 1.7622678
• Log P: 1.7622687
• 摩尔折射率: 117.4924 cm^3
• 极化性: 42.683044 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: 2.83
• LOG S: -4.37
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3