2-amino-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: 231342
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)c1c(sc2c1CCCC2)N
• Canonical SMILES: O=C(c1c(N)sc2c1CCCC2)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O2S/c1-12-17(20(26)24(23(12)2)13-8-4-3-5-9-13)22-19(25)16-14-10-6-7-11-15(14)27-18(16)21/h3-5,8-9H,6-7,10-11,21H2,1-2H3,(H,22,25)
• InChIKey: MENRJWVRGJKCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-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-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-Amino-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: MFCD03961628
• PubChem SID: 164287252
• PubChem CID: 2378293

理论计算性质

• Acid pKa: 12.526421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.360193
• LogD (pH = 7.4): 3.3601904
• Log P: 3.3601933
• 摩尔折射率: 108.5424 cm^3
• 极化性: 39.616806 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.61

产品相关信息

• 纯度: 95%