4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]-2-(1H-pyrazol-4-yl)quinoline

• ChemBase编号: 377643
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: N1(C(=O)c2cc(nc3c2cccc3)c2c[nH]nc2)[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)C(=O)c1cc(nc2c1cccc2)c1c[nH]nc1
• InChI: InChI=1S/C24H23N5O/c1-28-11-12-29(23(16-28)17-7-3-2-4-8-17)24(30)20-13-22(18-14-25-26-15-18)27-21-10-6-5-9-19(20)21/h2-10,13-15,23H,11-12,16H2,1H3,(H,25,26)/t23-/m1/s1
• InChIKey: QTJOIPSTHQILSM-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]-2-(1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]-2-(1H-pyrazol-4-yl)quinoline
• 别名: 4-{[(2S)-4-methyl-2-phenyl-1-piperazinyl]carbonyl}-2-(1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• Acid pKa: 12.243439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9427913
• LogD (pH = 7.4): 3.2674851
• Log P: 3.3975124
• 摩尔折射率: 117.6356 cm^3
• 极化性: 47.218403 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 3.98
• LOG S: -5.5
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3