1-[(5S)-3-(2-chlorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one

• ChemBase编号: 3626
• 分子式: C17H15ClN2O2
• 平均质量: 314.7662
• 单一同位素质量: 314.08220541
• SMILES: c1cc(c(cc1)Cl)C1=NN([C@@H](C1)c1cccc(c1)O)C(=O)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CC(=NN1C(=O)C)c1ccccc1Cl
• InChI: InChI=1S/C17H15ClN2O2/c1-11(21)20-17(12-5-4-6-13(22)9-12)10-16(19-20)14-7-2-3-8-15(14)18/h2-9,17,22H,10H2,1H3/t17-/m0/s1
• InChIKey: QBZAPFWYAPXRGQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5S)-3-(2-chlorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[(5S)-3-(2-chlorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone
• 别名: 3-[(5s)-1-Acetyl-3-(2-Chlorophenyl)-4,5-Dihydro-1h-Pyrazol-5-Yl]Phenol

登记号

• PubChem SID: 160967064; 46504828
• PubChem CID: 5288685

理论计算性质

JChem

• Acid pKa: 9.396614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.200785
• LogD (pH = 7.4): 3.1965137
• Log P: 3.2008429
• 摩尔折射率: 85.4893 cm^3
• 极化性: 32.805126 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.19
• LOG S: -3.99
• 溶解度: 3.22e-02 g/l

详细说明

DrugBank - DB03996

Drug information: experimental