1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine

• ChemBase编号: 122289
• 分子式: C12H19N5
• 平均质量: 233.31276
• 单一同位素质量: 233.16404563
• SMILES: n1(nc(c(c1C)N)C)Cc1c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)Cn1nc(c(c1C)N)C
• InChI: InChI=1S/C12H19N5/c1-5-16-9(3)11(6-14-16)7-17-10(4)12(13)8(2)15-17/h6H,5,7,13H2,1-4H3
• InChIKey: LDNPIQWEOFZKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine
• IUPAC传统名: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,5-dimethylpyrazol-4-amine
• 别名: 1-((1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl)-3,5-dimethyl-1H-pyrazol-4-amine

登记号

• PubChem SID: 162216642
• PubChem CID: 7017745

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6106808
• LogD (pH = 7.4): 0.6117996
• Log P: 0.61181384
• 摩尔折射率: 92.8173 cm^3
• 极化性: 25.3263 Å^3
• 极化表面积: 61.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true