3-hydroxy-2-[4-phenyl-5-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]propanoic acid

• ChemBase编号: 627904
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(n(cnc1c1ccccc1)C(C(=O)O)CO)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1c(ncn1C(C(=O)O)CO)c1ccccc1
• InChI: InChI=1S/C18H20N4O3/c1-2-9-21-10-8-19-17(21)16-15(13-6-4-3-5-7-13)20-12-22(16)14(11-23)18(24)25/h3-8,10,12,14,23H,2,9,11H2,1H3,(H,24,25)
• InChIKey: QAFQMQFXOFALCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-[4-phenyl-5-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]propanoic acid
• IUPAC传统名: 3-hydroxy-2-[4-phenyl-5-(1-propylimidazol-2-yl)imidazol-1-yl]propanoic acid
• 别名: 3-hydroxy-2-(5'-phenyl-1-propyl-1H,3'H-2,4'-biimidazol-3'-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7737675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.709905
• LogD (pH = 7.4): -0.7641774
• Log P: 0.83878607
• 摩尔折射率: 102.8991 cm^3
• 极化性: 37.268013 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.66
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 7