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

• ChemBase编号: 749723
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: s1c(C(=O)NCc2[nH]nc(c2)C)ccc1C(=O)C
• Canonical SMILES: Cc1n[nH]c(c1)CNC(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C12H13N3O2S/c1-7-5-9(15-14-7)6-13-12(17)11-4-3-10(18-11)8(2)16/h3-5H,6H2,1-2H3,(H,13,17)(H,14,15)
• InChIKey: LPYUYFPENUFURL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.244256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.72937775
• LogD (pH = 7.4): 0.73054343
• Log P: 0.7305589
• 摩尔折射率: 69.8789 cm^3
• 极化性: 25.65609 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: 1.06
• LOG S: -3.49
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4