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

• ChemBase编号: 563126
• 分子式: C16H16N8S
• 平均质量: 352.41684
• 单一同位素质量: 352.12186355
• SMILES: n1(c(nc(n1)C)CCSc1n(nnn1)C)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nn(c(n1)CCSc1nnnn1C)c1cccc2c1nccc2
• InChI: InChI=1S/C16H16N8S/c1-11-18-14(8-10-25-16-19-21-22-23(16)2)24(20-11)13-7-3-5-12-6-4-9-17-15(12)13/h3-7,9H,8,10H2,1-2H3
• InChIKey: BQCCRALRACQQTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6456404
• LogD (pH = 7.4): 2.6481519
• Log P: 2.648184
• 摩尔折射率: 110.5365 cm^3
• 极化性: 37.998672 Å^3

Provided by Chembridge

• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.6