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

• ChemBase编号: 857127
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c(nc([nH]1)CNC(CCO)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: OCCC(NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1)C
• InChI: InChI=1S/C19H21FN4O/c1-13(8-10-25)22-12-17-23-18(14-5-4-6-15(20)11-14)19(24-17)16-7-2-3-9-21-16/h2-7,9,11,13,22,25H,8,10,12H2,1H3,(H,23,24)
• InChIKey: VEVMTTBFDUDJBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.926375
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.29827645
• LogD (pH = 7.4): 1.4414004
• Log P: 2.1839058
• 摩尔折射率: 94.6297 cm^3
• 极化性: 39.167664 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: 2.67
• LOG S: -2.95
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7