[(1-ethyl-1H-pyrazol-4-yl)methyl][(1-methyl-1H-imidazol-2-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 462089
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: c1(n(ccn1)C)CN(Cc1cn(nc1)CC)CC(C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1nccn1C)CC(C)C
• InChI: InChI=1S/C15H25N5/c1-5-20-11-14(8-17-20)10-19(9-13(2)3)12-15-16-6-7-18(15)4/h6-8,11,13H,5,9-10,12H2,1-4H3
• InChIKey: ACJUXAPCBGTDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl][(1-methyl-1H-imidazol-2-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl][(1-methylimidazol-2-yl)methyl](2-methylpropyl)amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45929852
• LogD (pH = 7.4): 1.7062544
• Log P: 1.8464594
• 摩尔折射率: 93.788 cm^3
• 极化性: 31.478548 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: 1.69
• LOG S: -1.64
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7