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

• ChemBase编号: 731972
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: n1(nc(cc1C)C)CCN(Cc1n(ccn1)CCC)C
• Canonical SMILES: CCCn1ccnc1CN(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C15H25N5/c1-5-7-19-8-6-16-15(19)12-18(4)9-10-20-14(3)11-13(2)17-20/h6,8,11H,5,7,9-10,12H2,1-4H3
• InChIKey: LLDRIQBOFJOTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)[(1-propyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [2-(3,5-dimethylpyrazol-1-yl)ethyl](methyl)[(1-propylimidazol-2-yl)methyl]amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(1-propyl-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): 0.40117085
• LogD (pH = 7.4): 1.4535038
• Log P: 1.5328579
• 摩尔折射率: 93.7854 cm^3
• 极化性: 31.322042 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.25
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7