ethyl 5-(1H-pyrazol-3-yl)thiophene-2-carboxylate

• ChemBase编号: 459580
• 分子式: C10H10N2O2S
• 平均质量: 222.2636
• 单一同位素质量: 222.04629857
• SMILES: s1c(c2n[nH]cc2)ccc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C10H10N2O2S/c1-2-14-10(13)9-4-3-8(15-9)7-5-6-11-12-7/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: KZQOZTHDNYWOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-pyrazol-3-yl)thiophene-2-carboxylate
• IUPAC传统名: ethyl 5-(1H-pyrazol-3-yl)thiophene-2-carboxylate
• 别名: ethyl 5-(1H-pyrazol-3-yl)thiophene-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.887978
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5803487
• LogD (pH = 7.4): 2.5803773
• Log P: 2.5803778
• 摩尔折射率: 57.9575 cm^3
• 极化性: 23.046246 Å^3
• 极化表面积: 54.98 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: 1
• Log P: 2.82
• LOG S: -3.23
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 4