4-{2-[5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}phenol

• ChemBase编号: 337187
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(c2nc(c[nH]2)C)c(ncn1CCc1ccc(cc1)O)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CCn1cnc(c1c1[nH]cc(n1)C)c1ccccc1
• InChI: InChI=1S/C21H20N4O/c1-15-13-22-21(24-15)20-19(17-5-3-2-4-6-17)23-14-25(20)12-11-16-7-9-18(26)10-8-16/h2-10,13-14,26H,11-12H2,1H3,(H,22,24)
• InChIKey: GLRCAEUJSLCDOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[5-(4-methyl-1H-imidazol-2-yl)-4-phenylimidazol-1-yl]ethyl}phenol
• 别名: 4-[2-(4-methyl-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)ethyl]phenol

理论计算性质

JChem

• Acid pKa: 10.2275915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4380383
• LogD (pH = 7.4): 3.771722
• Log P: 3.778768
• 摩尔折射率: 112.5476 cm^3
• 极化性: 40.720192 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.08
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5