5-(4-methyl-1H-imidazol-5-yl)-1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 585553
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n(cnc1c1ccccc1)CC1CCOCC1)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n(cnc1c1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C19H22N4O/c1-14-17(21-12-20-14)19-18(16-5-3-2-4-6-16)22-13-23(19)11-15-7-9-24-10-8-15/h2-6,12-13,15H,7-11H2,1H3,(H,20,21)
• InChIKey: LMZMJLNIEQQVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1H-imidazol-5-yl)-1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(5-methyl-3H-imidazol-4-yl)-1-(oxan-4-ylmethyl)-4-phenylimidazole
• 别名: 5'-methyl-5-phenyl-3-(tetrahydro-2H-pyran-4-ylmethyl)-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4140543
• LogD (pH = 7.4): 2.0156515
• Log P: 2.0334423
• 摩尔折射率: 94.4047 cm^3
• 极化性: 38.599045 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.04311

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.24
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4