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

• ChemBase编号: 678122
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1n(nc(c1)C)C)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1cc(nn1C)C
• InChI: InChI=1S/C16H27N5/c1-7-20(10-15-9-12(3)17-19(15)6)11-16-13(4)18-21(8-2)14(16)5/h9H,7-8,10-11H2,1-6H3
• InChIKey: ZTEFUQHDYQKIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl](ethyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl](ethyl)[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.10274672
• LogD (pH = 7.4): 1.3818591
• Log P: 1.5907545
• 摩尔折射率: 110.7275 cm^3
• 极化性: 33.07332 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.79
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6