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

• ChemBase编号: 627600
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: n1c(c[nH]c1C)CN(Cc1cn(nc1)CC)CC(C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1c[nH]c(n1)C)CC(C)C
• InChI: InChI=1S/C15H25N5/c1-5-20-10-14(6-17-20)9-19(8-12(2)3)11-15-7-16-13(4)18-15/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,16,18)
• InChIKey: XCBMXPDHHQFPJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10223399
• LogD (pH = 7.4): 1.388982
• Log P: 1.7541535
• 摩尔折射率: 93.4828 cm^3
• 极化性: 31.481277 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 1.94
• LOG S: -1.86
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7