5-acetyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 635721
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(C(NC(=O)c2sc(cc2)C(=O)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H17N3O2S/c1-7(13-8(2)16-17-9(13)3)15-14(19)12-6-5-11(20-12)10(4)18/h5-7H,1-4H3,(H,15,19)(H,16,17)
• InChIKey: LBTBHBVBBZHLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-acetyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.282754
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4239771
• LogD (pH = 7.4): 1.4266593
• Log P: 1.4266942
• 摩尔折射率: 79.5699 cm^3
• 极化性: 29.238628 Å^3
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.85
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4