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

• ChemBase编号: 383811
• 分子式: C24H25N5O5S
• 平均质量: 495.5508
• 单一同位素质量: 495.15763993
• SMILES: s1c(C(=O)Nc2cn(nc2)CC(=O)N2CCN(C(=O)c3ccc(cc3)OC)CC2)ccc1C(=O)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)Cn1ncc(c1)NC(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H25N5O5S/c1-16(30)20-7-8-21(35-20)23(32)26-18-13-25-29(14-18)15-22(31)27-9-11-28(12-10-27)24(33)17-3-5-19(34-2)6-4-17/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,32)
• InChIKey: BXBXVCMNRSYLEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(1-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-(1-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}pyrazol-4-yl)thiophene-2-carboxamide
• 别名: 5-acetyl-N-(1-{2-[4-(4-methoxybenzoyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9848517
• LogD (pH = 7.4): 0.98485625
• Log P: 0.9848689
• 摩尔折射率: 142.7269 cm^3
• 极化性: 48.76017 Å^3
• 极化表面积: 113.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.48
• LOG S: -4.46
• 极化表面积: 113.84 Å^2
• 可自由旋转的化学键: 6