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

• ChemBase编号: 605797
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: s1c(C(=O)NCCc2n(ncc2)C)ccc1C(=O)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)NCCc1ccnn1C
• InChI: InChI=1S/C13H15N3O2S/c1-9(17)11-3-4-12(19-11)13(18)14-7-5-10-6-8-15-16(10)2/h3-4,6,8H,5,7H2,1-2H3,(H,14,18)
• InChIKey: VYOUJTZEHWOIEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.282347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78270596
• LogD (pH = 7.4): 0.78282255
• Log P: 0.7828245
• 摩尔折射率: 85.3688 cm^3
• 极化性: 27.485682 Å^3
• 极化表面积: 63.99 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: 1
• Log P: 0.3
• LOG S: -2.79
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5