(3S)-4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,3-dimethylpiperazin-2-one

• ChemBase编号: 481495
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN1[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCN(C(=O)[C@@H]1C)C)c1ccccc1C
• InChI: InChI=1S/C24H27FN4O2/c1-16-7-5-6-8-21(16)29-15-19(14-28-12-11-27(3)24(30)17(28)2)23(26-29)18-9-10-22(31-4)20(25)13-18/h5-10,13,15,17H,11-12,14H2,1-4H3/t17-/m0/s1
• InChIKey: QCSAFFCBFIZOQP-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,3-dimethylpiperazin-2-one
• IUPAC传统名: (3S)-4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-1,3-dimethylpiperazin-2-one
• 别名: (3S*)-4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,3-dimethyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1319964
• LogD (pH = 7.4): 4.0096855
• Log P: 4.047621
• 摩尔折射率: 119.6725 cm^3
• 极化性: 47.17921 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.98
• LOG S: -3.6
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4