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

• ChemBase编号: 369143
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c2nc([nH]c2)C)n(cnc1c1ccccc1)CC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)Cn1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-15-21-11-17(23-15)19-18(16-5-3-2-4-6-16)22-14-24(19)12-20(13-25)7-9-26-10-8-20/h2-6,11,14,25H,7-10,12-13H2,1H3,(H,21,23)
• InChIKey: OTFDFUPHVWXZHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.639454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9139115
• LogD (pH = 7.4): 1.5682553
• Log P: 1.5882156
• 摩尔折射率: 100.1772 cm^3
• 极化性: 41.040287 Å^3
• 极化表面积: 75.96 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.81
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 5