{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amine

• ChemBase编号: 306957
• 分子式: C13H17N3
• 平均质量: 215.29418
• 单一同位素质量: 215.14224756
• SMILES: n1(nc(cc1C)C)c1cc(CNC)ccc1
• Canonical SMILES: CNCc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C13H17N3/c1-10-7-11(2)16(15-10)13-6-4-5-12(8-13)9-14-3/h4-8,14H,9H2,1-3H3
• InChIKey: YVMJZSAGFCCLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)amine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-methylmethanamine

登记号

• CAS号: 956804-32-3
• MDL号: MFCD08572152

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2611132
• LogD (pH = 7.4): -0.4249357
• Log P: 1.9483446
• 摩尔折射率: 67.4089 cm^3
• 极化性: 26.18079 Å^3
• 极化表面积: 29.85 Å^2