4-[2-(1-ethyl-1H-pyrazol-4-yl)-7-methylquinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one

• ChemBase编号: 646624
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: N1(C(=O)c2c3c(nc(c4cn(nc4)CC)c2)cc(cc3)C)C(C(=O)N(CC1)C)C
• Canonical SMILES: CCn1ncc(c1)c1nc2cc(C)ccc2c(c1)C(=O)N1CCN(C(=O)C1C)C
• InChI: InChI=1S/C22H25N5O2/c1-5-26-13-16(12-23-26)19-11-18(17-7-6-14(2)10-20(17)24-19)22(29)27-9-8-25(4)21(28)15(27)3/h6-7,10-13,15H,5,8-9H2,1-4H3
• InChIKey: WFJSIOVABOCPCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-ethyl-1H-pyrazol-4-yl)-7-methylquinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[2-(1-ethylpyrazol-4-yl)-7-methylquinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• 别名: 4-{[2-(1-ethyl-1H-pyrazol-4-yl)-7-methylquinolin-4-yl]carbonyl}-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.664223
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2755764
• LogD (pH = 7.4): 2.2756886
• Log P: 2.27569
• 摩尔折射率: 122.5336 cm^3
• 极化性: 44.447014 Å^3
• 极化表面积: 71.33 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.9
• 极化表面积: 71.33 Å^2