5-{1-[5-(3-methoxy-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 358155
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)C)OC)C(c1nnn[nH]1)C
• Canonical SMILES: COc1cc(ccc1C)c1c(ncn1C(c1nnn[nH]1)C)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-13-9-10-16(11-17(13)27-3)19-18(15-7-5-4-6-8-15)21-12-26(19)14(2)20-22-24-25-23-20/h4-12,14H,1-3H3,(H,22,23,24,25)
• InChIKey: IRLBOOUHMBCHCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[5-(3-methoxy-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{1-[5-(3-methoxy-4-methylphenyl)-4-phenylimidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{1-[5-(3-methoxy-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.4578376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5136833
• LogD (pH = 7.4): 2.0640287
• Log P: 2.6399689
• 摩尔折射率: 105.8859 cm^3
• 极化性: 41.602962 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.33
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5