5-(1H-pyrazol-5-yl)thiophene-2-carbaldehyde

• ChemBase编号: 144058
• 分子式: C8H6N2OS
• 平均质量: 178.21104
• 单一同位素质量: 178.02008382
• SMILES: c1cc(sc1C=O)c1ccn[nH]1
• Canonical SMILES: O=Cc1ccc(s1)c1ccn[nH]1
• InChI: InChI=1S/C8H6N2OS/c11-5-6-1-2-8(12-6)7-3-4-9-10-7/h1-5H,(H,9,10)
• InChIKey: MUTMFFPAHUERBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-pyrazol-5-yl)thiophene-2-carbaldehyde
• IUPAC传统名: 5-(2H-pyrazol-3-yl)thiophene-2-carbaldehyde
• 别名: 5-(1H-Pyrazol-5-yl)thiophene-2-carbaldehyde; 5-(1H-pyrazol-5-yl)thiophene-2-carbaldehyde

登记号

• MDL号: MFCD08361641; MFCD08059992
• PubChem SID: 162238275
• PubChem CID: 17750890

理论计算性质

• Acid pKa: 12.929143
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4666619
• LogD (pH = 7.4): 1.4653729
• Log P: 1.4667461
• 摩尔折射率: 48.0171 cm^3
• 极化性: 18.650488 Å^3
• 极化表面积: 45.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H6N2OS

详细说明

Sigma Aldrich - CBR00387

Other Notes
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