1-{4-[5-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl]piperidin-1-yl}-2-hydroxyethan-1-one

• ChemBase编号: 5573
• 分子式: C20H20ClN5O2
• 平均质量: 397.8581
• 单一同位素质量: 397.13055259
• SMILES: c1([nH]nc(c1c1ccncn1)C1CCN(CC1)C(=O)CO)c1ccc(cc1)Cl
• Canonical SMILES: OCC(=O)N1CCC(CC1)c1n[nH]c(c1c1ccncn1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)
• InChIKey: CATQHDWESBRRQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl]piperidin-1-yl}-2-hydroxyethan-1-one
• IUPAC传统名: 1-{4-[5-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl]piperidin-1-yl}-2-hydroxyethanone
• 别名: 2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol

登记号

• PubChem SID: 99444414; 160969001
• PubChem CID: 9865587

理论计算性质

JChem

• Acid pKa: 12.439909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5858612
• LogD (pH = 7.4): 1.5859041
• Log P: 1.5859085
• 摩尔折射率: 107.2836 cm^3
• 极化性: 43.09696 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.28
• LOG S: -3.77
• 溶解度: 6.68e-02 g/l

详细说明

DrugBank - DB07943

Drug information: experimental