3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-amine

• ChemBase编号: 307335
• 分子式: C12H15N3
• 平均质量: 201.2676
• 单一同位素质量: 201.1265975
• SMILES: n1(c(cc(n1)C)N)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1N)C
• InChI: InChI=1S/C12H15N3/c1-9-4-3-5-11(6-9)8-15-12(13)7-10(2)14-15/h3-7H,8,13H2,1-2H3
• InChIKey: NWVYVQFRGXWZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-amine
• IUPAC传统名: 5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-amine
• 别名: 3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-amine

登记号

• CAS号: 1015845-95-0
• MDL号: MFCD08457368

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0055642
• LogD (pH = 7.4): 2.0304096
• Log P: 2.0307355
• 摩尔折射率: 73.1604 cm^3
• 极化性: 23.155403 Å^3
• 极化表面积: 43.84 Å^2