4-methyl-2-{3-[2-(methylsulfanyl)ethyl]-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-6-yl}-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 341375
• 分子式: C16H16N8S
• 平均质量: 352.41684
• 单一同位素质量: 352.12186355
• SMILES: n1(c(c2cn3c(nnn3)cc2)nc(n1)CCSC)c1nccc(c1)C
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc2n(c1)nnn2)c1nccc(c1)C
• InChI: InChI=1S/C16H16N8S/c1-11-5-7-17-15(9-11)24-16(18-13(20-24)6-8-25-2)12-3-4-14-19-21-22-23(14)10-12/h3-5,7,9-10H,6,8H2,1-2H3
• InChIKey: HFUOACSMYSBKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{3-[2-(methylsulfanyl)ethyl]-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-6-yl}-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 4-methyl-2-{3-[2-(methylsulfanyl)ethyl]-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-6-yl}-1,2,4-triazol-1-yl}pyridine
• 别名: 6-{1-(4-methylpyridin-2-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7043397
• LogD (pH = 7.4): 3.704642
• Log P: 3.7046459
• 摩尔折射率: 121.6916 cm^3
• 极化性: 36.711586 Å^3
• 极化表面积: 86.68 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: 1.95
• LOG S: -3.44
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 5