5-acetyl-N-(1-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)thiophene-2-carboxamide

• ChemBase编号: 350455
• 分子式: C23H25N5O3S
• 平均质量: 451.5413
• 单一同位素质量: 451.16781069
• SMILES: s1c(C(=O)Nc2cn(nc2)CC(=O)N2CCN(c3c(C)cccc3)CC2)ccc1C(=O)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1C)Cn1ncc(c1)NC(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H25N5O3S/c1-16-5-3-4-6-19(16)26-9-11-27(12-10-26)22(30)15-28-14-18(13-24-28)25-23(31)21-8-7-20(32-21)17(2)29/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,31)
• InChIKey: HXOJXGRJSOXSBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(1-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-(1-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrazol-4-yl)thiophene-2-carboxamide
• 别名: 5-acetyl-N-(1-{2-[4-(2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.920791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4602647
• LogD (pH = 7.4): 2.4659276
• Log P: 2.466013
• 摩尔折射率: 136.8617 cm^3
• 极化性: 46.241085 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.46
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6