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

• ChemBase编号: 586793
• 分子式: C19H16N6
• 平均质量: 328.37054
• 单一同位素质量: 328.14364454
• SMILES: n1(nnnc1C)c1cc(n2c(ncc2)c2cc(C=C)ccc2)ccc1
• Canonical SMILES: C=Cc1cccc(c1)c1nccn1c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C19H16N6/c1-3-15-6-4-7-16(12-15)19-20-10-11-24(19)17-8-5-9-18(13-17)25-14(2)21-22-23-25/h3-13H,1H2,2H3
• InChIKey: CWIGLCGMLSXJNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2389762
• LogD (pH = 7.4): 3.6480587
• Log P: 3.6583717
• 摩尔折射率: 120.1699 cm^3
• 极化性: 38.333755 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.09
• LOG S: -5.09
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4