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

• ChemBase编号: 596665
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCN(C(=O)[C@@H]1C)C)c1ccccc1
• InChI: InChI=1S/C23H25FN4O2/c1-16-23(29)26(2)11-12-27(16)14-17-15-28(18-7-5-4-6-8-18)25-22(17)20-10-9-19(30-3)13-21(20)24/h4-10,13,15-16H,11-12,14H2,1-3H3/t16-/m0/s1
• InChIKey: LJOLQTXSGVCFAD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-1,3-dimethylpiperazin-2-one
• IUPAC传统名: (3S)-4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-1,3-dimethylpiperazin-2-one
• 别名: (3S)-4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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): 2.9041655
• LogD (pH = 7.4): 3.5166821
• Log P: 3.5341995
• 摩尔折射率: 114.6313 cm^3
• 极化性: 45.420067 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: 4.68
• LOG S: -3.05
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4