[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl][(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 465134
• 分子式: C15H24ClN5
• 平均质量: 309.83756
• 单一同位素质量: 309.17202347
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN(Cc1c(nn(c1)C)C)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C15H24ClN5/c1-5-6-7-14-17-13(15(16)18-14)10-20(3)8-12-9-21(4)19-11(12)2/h9H,5-8,10H2,1-4H3,(H,17,18)
• InChIKey: GXJNIEMUSDWYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-5-chloro-1H-imidazol-4-yl)methyl][(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: [(2-butyl-5-chloro-1H-imidazol-4-yl)methyl][(1,3-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-(2-butyl-5-chloro-1H-imidazol-4-yl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 10.3181505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6894583
• LogD (pH = 7.4): 2.1806517
• Log P: 2.193141
• 摩尔折射率: 98.2163 cm^3
• 极化性: 33.304684 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: 2.64
• LOG S: -2.71
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7