methyl[(5-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 90382
• 分子式: C12H15N3
• 平均质量: 201.2676
• 单一同位素质量: 201.1265975
• SMILES: n1(c2ccccc2)ncc(c1C)CNC
• Canonical SMILES: CNCc1cnn(c1C)c1ccccc1
• InChI: InChI=1S/C12H15N3/c1-10-11(8-13-2)9-14-15(10)12-6-4-3-5-7-12/h3-7,9,13H,8H2,1-2H3
• InChIKey: PYMKNYBFTGMBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(5-methyl-1-phenylpyrazol-4-yl)methyl]amine
• 别名: N-Methyl-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)methylamine; 4-[Methyl(aminomethyl)]-5-methyl-1-phenyl-1H-pyrazole 97%; N,5-dimethyl-1-phenyl-(1H-pyrazol-4-ylmethyl)amine

登记号

• CAS号: 1031843-22-7
• MDL号: MFCD11109316
• PubChem SID: 162077195
• PubChem CID: 33589450

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2637113
• LogD (pH = 7.4): 0.13165899
• Log P: 1.8169745
• 摩尔折射率: 62.8174 cm^3
• 极化性: 24.418037 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 97%