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

• ChemBase编号: 407884
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: c1(n(c2cc(n3nnnc3)ccc2)ccn1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)c1nccn1c1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H18N6O3/c1-26-16-9-13(10-17(27-2)18(16)28-3)19-20-7-8-24(19)14-5-4-6-15(11-14)25-12-21-22-23-25/h4-12H,1-3H3
• InChIKey: OJAJRPYMNURLND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9216272
• LogD (pH = 7.4): 2.315946
• Log P: 2.325591
• 摩尔折射率: 125.4325 cm^3
• 极化性: 40.56271 Å^3
• 极化表面积: 89.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.93
• 极化表面积: 89.11 Å^2
• 可自由旋转的化学键: 6