8-(3-methyl-5-{[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}-1H-1,2,4-triazol-1-yl)quinoline

• ChemBase编号: 536336
• 分子式: C20H16N8
• 平均质量: 368.39464
• 单一同位素质量: 368.14979255
• SMILES: n1(c(nc(n1)C)Cc1ccc(n2nnnc2)cc1)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nn(c(n1)Cc1ccc(cc1)n1cnnn1)c1cccc2c1nccc2
• InChI: InChI=1S/C20H16N8/c1-14-23-19(12-15-7-9-17(10-8-15)27-13-22-25-26-27)28(24-14)18-6-2-4-16-5-3-11-21-20(16)18/h2-11,13H,12H2,1H3
• InChIKey: OFPXBMLHTWIJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methyl-5-{[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}-1H-1,2,4-triazol-1-yl)quinoline
• IUPAC传统名: 8-(3-methyl-5-{[4-(1,2,3,4-tetrazol-1-yl)phenyl]methyl}-1,2,4-triazol-1-yl)quinoline
• 别名: 8-{3-methyl-5-[4-(1H-tetrazol-1-yl)benzyl]-1H-1,2,4-triazol-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9678822
• LogD (pH = 7.4): 2.9703047
• Log P: 2.9703357
• 摩尔折射率: 108.237 cm^3
• 极化性: 41.605236 Å^3
• 极化表面积: 87.2 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: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.18
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 4