ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 626226
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1n(ccn1)C)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1nccn1C
• InChI: InChI=1S/C15H25N5/c1-6-19(11-15-16-8-9-18(15)5)10-14-12(3)17-20(7-2)13(14)4/h8-9H,6-7,10-11H2,1-5H3
• InChIKey: MONFVZUVPOIDNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25241238
• LogD (pH = 7.4): 1.2251554
• Log P: 1.2898957
• 摩尔折射率: 94.5336 cm^3
• 极化性: 31.318354 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: 1.2
• LOG S: -1.23
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6