2-(5-acetylthiophen-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 372188
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1cc(sc1)C(=O)C)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H23N3O2S/c1-13-7-5-6-8-19(13)24-15(3)18(11-22-24)14(2)23-21(26)10-17-9-20(16(4)25)27-12-17/h5-9,11-12,14H,10H2,1-4H3,(H,23,26)
• InChIKey: QZNGOATZYQYOFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.678699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4380121
• LogD (pH = 7.4): 3.4381046
• Log P: 3.4381058
• 摩尔折射率: 108.9612 cm^3
• 极化性: 41.494747 Å^3
• 极化表面积: 63.99 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.86
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6