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

• ChemBase编号: 727462
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: n1(c(nc(n1)C)CSCc1nc(no1)C)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nn(c(n1)CSCc1onc(n1)C)c1cccc2c1nccc2
• InChI: InChI=1S/C17H16N6OS/c1-11-19-15(9-25-10-16-20-12(2)22-24-16)23(21-11)14-7-3-5-13-6-4-8-18-17(13)14/h3-8H,9-10H2,1-2H3
• InChIKey: OVWPLUHZJNZLCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6337993
• LogD (pH = 7.4): 2.6360688
• Log P: 2.636098
• 摩尔折射率: 98.3881 cm^3
• 极化性: 38.11099 Å^3
• 极化表面积: 82.52 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: 2.01
• LOG S: -3.48
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5