(3-ethyl-5-methoxy-1-methyl-1H-pyrazol-4-yl)methanamine

• ChemBase编号: 246373
• 分子式: C8H15N3O
• 平均质量: 169.2242
• 单一同位素质量: 169.12151212
• SMILES: c1(c(n(nc1CC)C)OC)CN
• Canonical SMILES: NCc1c(CC)nn(c1OC)C
• InChI: InChI=1S/C8H15N3O/c1-4-7-6(5-9)8(12-3)11(2)10-7/h4-5,9H2,1-3H3
• InChIKey: CBQWQAQDDYPUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-ethyl-5-methoxy-1-methyl-1H-pyrazol-4-yl)methanamine
• IUPAC传统名: (3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methanamine
• 别名: (3-ethyl-5-methoxy-1-methyl-1H-pyrazol-4-yl)methanamine

登记号

• PubChem SID: 164302283
• PubChem CID: 71757970

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4380136
• LogD (pH = 7.4): -0.8603859
• Log P: 0.29040006
• 摩尔折射率: 58.3697 cm^3
• 极化性: 18.386568 Å^3
• 极化表面积: 53.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.153

产品相关信息

• 纯度: 95%