3-[3-(dimethyl-1,3-thiazol-5-yl)-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea

• ChemBase编号: 5263
• 分子式: C21H23N7O2S
• 平均质量: 437.51802
• 单一同位素质量: 437.16339401
• SMILES: C1CN(CCN1C)NC(=O)Nc1cccc2c1C(=O)c1c2n[nH]c1c1sc(nc1C)C
• Canonical SMILES: CN1CCN(CC1)NC(=O)Nc1cccc2c1C(=O)c1c2n[nH]c1c1sc(nc1C)C
• InChI: InChI=1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)
• InChIKey: KRKQVGZXTNLQSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1,3-thiazol-5-yl)-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea
• IUPAC传统名: 3-[3-(dimethyl-1,3-thiazol-5-yl)-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea
• 别名: 1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA

登记号

• PubChem SID: 160968692; 99444093
• PubChem CID: 5288018

理论计算性质

JChem

• Acid pKa: 8.736655
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.38406482
• LogD (pH = 7.4): 1.4570647
• Log P: 1.5443518
• 摩尔折射率: 120.7487 cm^3
• 极化性: 47.27932 Å^3
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.06
• LOG S: -4.16
• 溶解度: 3.03e-02 g/l

详细说明

DrugBank - DB07622

Drug information: experimental