2-(2-chloroacetamido)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 231352
• 分子式: C22H23ClN4O3S
• 平均质量: 458.96102
• 单一同位素质量: 458.1179393
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)c1c(sc2c1CCCC2)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)CCCC2
• InChI: InChI=1S/C22H23ClN4O3S/c1-13-19(22(30)27(26(13)2)14-8-4-3-5-9-14)25-20(29)18-15-10-6-7-11-16(15)31-21(18)24-17(28)12-23/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: OSIBXRWNTKKBDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloroacetamido)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-(2-chloroacetamido)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-(2-Chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-amide

登记号

• MDL号: MFCD03968063
• PubChem SID: 164287262
• PubChem CID: 3851366

理论计算性质

• Acid pKa: 10.154888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9641643
• LogD (pH = 7.4): 3.9634504
• Log P: 3.9641733
• 摩尔折射率: 123.4582 cm^3
• 极化性: 45.261166 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.138

产品相关信息

• 纯度: 95%