3-({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)butan-1-ol

• ChemBase编号: 668066
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(nc([nH]1)CNC(CCO)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: OCCC(NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1)C
• InChI: InChI=1S/C20H24N4O/c1-14-6-8-16(9-7-14)19-20(17-5-3-4-11-21-17)24-18(23-19)13-22-15(2)10-12-25/h3-9,11,15,22,25H,10,12-13H2,1-2H3,(H,23,24)
• InChIKey: RWSKLIAMYOSSMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)butan-1-ol
• IUPAC传统名: 3-({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)butan-1-ol
• 别名: 3-({[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}amino)butan-1-ol

理论计算性质

JChem

• Acid pKa: 11.095118
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.072134204
• LogD (pH = 7.4): 1.8120053
• Log P: 2.5546253
• 摩尔折射率: 99.4545 cm^3
• 极化性: 41.364212 Å^3
• 极化表面积: 73.83 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: 4
• 质子供体: 3
• Log P: 3.11
• LOG S: -3.3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7