5-methyl-3-N-phenyl-1H-pyrazole-3,4-diamine

• ChemBase编号: 307750
• 分子式: C10H12N4
• 平均质量: 188.22908
• 单一同位素质量: 188.1061964
• SMILES: c1(c(c([nH]n1)C)N)Nc1ccccc1
• Canonical SMILES: Nc1c(C)[nH]nc1Nc1ccccc1
• InChI: InChI=1S/C10H12N4/c1-7-9(11)10(14-13-7)12-8-5-3-2-4-6-8/h2-6H,11H2,1H3,(H2,12,13,14)
• InChIKey: LLTULYHJQNFOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-N-phenyl-1H-pyrazole-3,4-diamine
• IUPAC传统名: 5-methyl-3-N-phenyl-1H-pyrazole-3,4-diamine
• 别名: 5-methyl-N~3~-phenyl-1H-pyrazole-3,4-diamine

登记号

• MDL号: MFCD20502588

理论计算性质

• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6804003
• LogD (pH = 7.4): 1.6824226
• Log P: 1.6824485
• 摩尔折射率: 58.3952 cm^3
• 极化性: 20.756588 Å^3
• 极化表面积: 66.73 Å^2