{[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amine dihydrochloride

• ChemBase编号: 15676
• 分子式: C13H19Cl2N3
• 平均质量: 288.21606
• 单一同位素质量: 287.09560298
• SMILES: c1(CNC)ccc(cc1)n1nc(cc1C)C.Cl.Cl
• Canonical SMILES: CNCc1ccc(cc1)n1nc(cc1C)C.Cl.Cl
• InChI: InChI=1S/C13H17N3.2ClH/c1-10-8-11(2)16(15-10)13-6-4-12(5-7-13)9-14-3;;/h4-8,14H,9H2,1-3H3;2*1H
• InChIKey: PGGBOPIGANWEOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amine dihydrochloride
• IUPAC传统名: {[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)amine dihydrochloride
• 别名: [4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzyl]-methylamine dihydrochloride

登记号

• MDL号: MFCD06800631
• PubChem SID: 160978983
• PubChem CID: 45074998

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2496204
• LogD (pH = 7.4): -0.30844587
• Log P: 1.9483446
• 摩尔折射率: 67.4089 cm^3
• 极化性: 26.180515 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: IRRITANT
• TSCA收录: false