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

• ChemBase编号: 473433
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(c(n(nc1C)CC)C)CNC(c1c(n(nc1)c1ccccc1)C)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(c1cnn(c1C)c1ccccc1)C)C
• InChI: InChI=1S/C20H27N5/c1-6-24-16(4)19(15(3)23-24)12-21-14(2)20-13-22-25(17(20)5)18-10-8-7-9-11-18/h7-11,13-14,21H,6,12H2,1-5H3
• InChIKey: LRGQBSDOFVKCRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46225297
• LogD (pH = 7.4): 2.1893365
• Log P: 3.0736222
• 摩尔折射率: 115.242 cm^3
• 极化性: 39.768894 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.17
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5