3-methyl-1-propyl-1H-pyrazole-4-carbonitrile

• ChemBase编号: 308054
• 分子式: C8H11N3
• 平均质量: 149.19304
• 单一同位素质量: 149.09529737
• SMILES: c1(c(nn(c1)CCC)C)C#N
• Canonical SMILES: CCCn1nc(c(c1)C#N)C
• InChI: InChI=1S/C8H11N3/c1-3-4-11-6-8(5-9)7(2)10-11/h6H,3-4H2,1-2H3
• InChIKey: RJZMOVWEJNFGAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-propyl-1H-pyrazole-4-carbonitrile
• IUPAC传统名: 3-methyl-1-propylpyrazole-4-carbonitrile
• 别名: 3-methyl-1-propyl-1H-pyrazole-4-carbonitrile

登记号

• CAS号: 1177346-71-2
• MDL号: MFCD10686560

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2677673
• LogD (pH = 7.4): 1.2679008
• Log P: 1.2679026
• 摩尔折射率: 54.5471 cm^3
• 极化性: 16.176296 Å^3
• 极化表面积: 41.61 Å^2