5-acetyl-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}thiophene-2-carboxamide

• ChemBase编号: 441500
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C(=O)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H17N3O2S/c1-13(22)16-7-8-17(24-16)18(23)20(2)12-14-5-3-6-15(11-14)21-10-4-9-19-21/h3-11H,12H2,1-2H3
• InChIKey: GCIYEBNEFRAGCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}thiophene-2-carboxamide
• 别名: 5-acetyl-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.68658
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.684441
• LogD (pH = 7.4): 2.6844974
• Log P: 2.684498
• 摩尔折射率: 94.9809 cm^3
• 极化性: 35.933456 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.43
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5