[(2-butyl-1H-imidazol-4-yl)methyl]({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 664995
• 分子式: C19H24FN5
• 平均质量: 341.4257632
• 单一同位素质量: 341.20157401
• SMILES: n1(ncc(c1)CN(Cc1nc([nH]c1)CCCC)C)c1ccc(cc1)F
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H24FN5/c1-3-4-5-19-21-11-17(23-19)14-24(2)12-15-10-22-25(13-15)18-8-6-16(20)7-9-18/h6-11,13H,3-5,12,14H2,1-2H3,(H,21,23)
• InChIKey: RDFJDURYTFJPGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-1H-imidazol-4-yl)methyl]({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(2-butyl-1H-imidazol-4-yl)methyl]({[1-(4-fluorophenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-(2-butyl-1H-imidazol-4-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.286638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0701838
• LogD (pH = 7.4): 3.4275827
• Log P: 3.543376
• 摩尔折射率: 98.4936 cm^3
• 极化性: 37.794483 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.07
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 8