1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-7-yl}-1H-1,2,4-triazole

• ChemBase编号: 533116
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: c1(n(nc(n1)CCSC)C1CCCCC1)c1cc2n(nnn2)cc1
• Canonical SMILES: CSCCc1nn(c(n1)c1ccn2c(c1)nnn2)C1CCCCC1
• InChI: InChI=1S/C16H21N7S/c1-24-10-8-14-17-16(23(19-14)13-5-3-2-4-6-13)12-7-9-22-15(11-12)18-20-21-22/h7,9,11,13H,2-6,8,10H2,1H3
• InChIKey: SZAKMTAHMFLLOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-7-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-5-{[1,2,3,4]tetrazolo[1,5-a]pyridin-7-yl}-1,2,4-triazole
• 别名: 7-{1-cyclohexyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.857125
• LogD (pH = 7.4): 3.8571563
• Log P: 3.8571565
• 摩尔折射率: 130.0497 cm^3
• 极化性: 36.48722 Å^3
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 2.85
• LOG S: -4.14
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5