2-{3-[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propyl}phenol

• ChemBase编号: 670443
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(c2c(nc[nH]2)C)c(ncn1CCCc1c(O)cccc1)c1ccccc1
• Canonical SMILES: Oc1ccccc1CCCn1cnc(c1c1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-16-20(24-14-23-16)22-21(18-9-3-2-4-10-18)25-15-26(22)13-7-11-17-8-5-6-12-19(17)27/h2-6,8-10,12,14-15,27H,7,11,13H2,1H3,(H,23,24)
• InChIKey: NODPNKNONCDKPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.288669
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1459284
• LogD (pH = 7.4): 3.74743
• Log P: 3.765793
• 摩尔折射率: 107.0607 cm^3
• 极化性: 43.268005 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: 3.49
• LOG S: -4.21
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6