3-[(methylsulfanyl)methyl]-5-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole

• ChemBase编号: 533954
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c1(c2nc(no2)CSC)nnn(c1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CSCc1noc(n1)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C17H15N5OS/c1-24-11-16-18-17(23-20-16)15-10-22(21-19-15)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,10H,9,11H2,1H3
• InChIKey: ZRVADFGDDRITIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylsulfanyl)methyl]-5-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-[(methylsulfanyl)methyl]-5-[1-(naphthalen-1-ylmethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
• 别名: 3-[(methylthio)methyl]-5-[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8618958
• LogD (pH = 7.4): 3.861896
• Log P: 3.861896
• 摩尔折射率: 116.8315 cm^3
• 极化性: 37.275623 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.23
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5