N-[5-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-[4-(piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 4871
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: c1(ccc(cc1)CC(=O)Nc1n[nH]c2ccc(cc12)N1CCCS1(=O)=O)N1CCCCC1
• Canonical SMILES: O=C(Nc1n[nH]c2c1cc(cc2)N1CCCS1(=O)=O)Cc1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29)
• InChIKey: ZXYIRNXOAJYLCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-[4-(piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[5-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-[4-(piperidin-1-yl)phenyl]acetamide
• 别名: N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE

登记号

• PubChem SID: 99443691; 160968303
• PubChem CID: 10138993

理论计算性质

JChem

• Acid pKa: 11.501985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2906787
• LogD (pH = 7.4): 2.5539873
• Log P: 2.5586646
• 摩尔折射率: 127.1422 cm^3
• 极化性: 48.83049 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.36
• LOG S: -3.66
• 溶解度: 9.87e-02 g/l

详细说明

DrugBank - DB07220

Drug information: experimental