4-(4-methylpiperazin-1-yl)-N-{5-[2-(thiophen-2-yl)acetyl]-1H,5H-pyrrolo[3,4-c]pyrazol-3-yl}benzamide

• ChemBase编号: 4838
• 分子式: C23H24N6O2S
• 平均质量: 448.54066
• 单一同位素质量: 448.16814504
• SMILES: C(=O)(n1cc2c(n[nH]c2c1)NC(=O)c1ccc(cc1)N1CCN(CC1)C)Cc1sccc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1n[nH]c2c1cn(c2)C(=O)Cc1cccs1
• InChI: InChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)
• InChIKey: TYYNSDQVFIOSFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-N-{5-[2-(thiophen-2-yl)acetyl]-1H,5H-pyrrolo[3,4-c]pyrazol-3-yl}benzamide
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-N-{5-[2-(thiophen-2-yl)acetyl]-1H-pyrrolo[3,4-c]pyrazol-3-yl}benzamide
• 别名: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE

登记号

• PubChem SID: 160968270; 99443657
• PubChem CID: 11963557

理论计算性质

JChem

• Acid pKa: 10.412539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8675603
• LogD (pH = 7.4): 2.5827148
• Log P: 3.0847278
• 摩尔折射率: 128.0397 cm^3
• 极化性: 48.084644 Å^3
• 极化表面积: 86.26 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: 3.64
• LOG S: -3.65
• 溶解度: 1.01e-01 g/l

详细说明

DrugBank - DB07186

Drug information: experimental