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

• ChemBase编号: 420819
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(c2c(c(c(cc2)OC)C)OC)n(c2ccc(n3nnnc3)cc2)ccn1
• Canonical SMILES: COc1c(C)c(OC)ccc1c1nccn1c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H18N6O2/c1-13-17(26-2)9-8-16(18(13)27-3)19-20-10-11-24(19)14-4-6-15(7-5-14)25-12-21-22-23-25/h4-12H,1-3H3
• InChIKey: UTGNEWQOUQJVJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6940467
• LogD (pH = 7.4): 2.9906626
• Log P: 2.9966838
• 摩尔折射率: 124.0105 cm^3
• 极化性: 39.80444 Å^3
• 极化表面积: 79.88 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: 6
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.86
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 5