3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-amine

• ChemBase编号: 65767
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: C(c1n[nH]c(c1)N)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CCc2cc([nH]n2)N)cc(c1)OC
• InChI: InChI=1S/C13H17N3O2/c1-17-11-5-9(6-12(8-11)18-2)3-4-10-7-13(14)16-15-10/h5-8H,3-4H2,1-2H3,(H3,14,15,16)
• InChIKey: QKEFSZDRDPDTTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-amine; 5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-amine
• IUPAC传统名: 5-[2-(3,5-dimethoxyphenyl)ethyl]-2H-pyrazol-3-amine; 5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-amine
• 别名: 3-(3,5-Dimethoxyphenethyl)-1H-pyrazol-5-amine; 5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-amine; 5-[2-(3,5-Dimethoxyphenyl)ethyl]-1H-pyrazole-3-amine; 5-(3,5-Dimethoxyphenethyl)-1H-pyrazol-3-amine

登记号

• CAS号: 1000895-53-3
• MDL号: MFCD14705758; MFCD18147843
• PubChem SID: 162031506
• PubChem CID: 47002409

理论计算性质

• Acid pKa: 16.185728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.004445
• LogD (pH = 7.4): 2.0277696
• Log P: 2.0280752
• 摩尔折射率: 72.0554 cm^3
• 极化性: 26.42607 Å^3
• 极化表面积: 73.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 107 - 109°C
• 疏水性(logP): 2.088

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 97%