5-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylthiophene-2-carbohydrazide

• ChemBase编号: 230552
• 分子式: C12H15N3OS
• 平均质量: 249.332
• 单一同位素质量: 249.09358312
• SMILES: c1(sc(c(c1)C)C(=O)NN)n1c(ccc1C)C
• Canonical SMILES: NNC(=O)c1sc(cc1C)n1c(C)ccc1C
• InChI: InChI=1S/C12H15N3OS/c1-7-6-10(17-11(7)12(16)14-13)15-8(2)4-5-9(15)3/h4-6H,13H2,1-3H3,(H,14,16)
• InChIKey: RFDLBUIRFPVUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylthiophene-2-carbohydrazide
• IUPAC传统名: 5-(2,5-dimethylpyrrol-1-yl)-3-methylthiophene-2-carbohydrazide
• 别名: 5-(2,5-Dimethyl-pyrrol-1-yl)-3-methyl-thiophene-2-carboxylic acid hydrazide

登记号

• MDL号: MFCD06660656
• PubChem SID: 164286462
• PubChem CID: 3764108

理论计算性质

• Acid pKa: 15.259312
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4426316
• LogD (pH = 7.4): 1.4433904
• Log P: 1.4434
• 摩尔折射率: 80.7633 cm^3
• 极化性: 25.8654 Å^3
• 极化表面积: 60.05 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

• 纯度: 95%