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

• ChemBase编号: 856343
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(n(Cc2cc(c3nnn[nH]3)ccc2)ccn1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nccn1Cc1cccc(c1)c1[nH]nnn1
• InChI: InChI=1S/C20H20N6O/c1-13-14(2)18(27-3)8-7-17(13)20-21-9-10-26(20)12-15-5-4-6-16(11-15)19-22-24-25-23-19/h4-11H,12H2,1-3H3,(H,22,23,24,25)
• InChIKey: JGQIGSFFCWUVDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2870054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2715344
• LogD (pH = 7.4): 2.3556483
• Log P: 2.391591
• 摩尔折射率: 127.5315 cm^3
• 极化性: 40.142506 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: 3.78
• LOG S: -5.06
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5