5-(2-methyloxolan-2-yl)-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 580179
• 分子式: C14H16F3N3OS
• 平均质量: 331.3565496
• 单一同位素质量: 331.09661781
• SMILES: n1(c(nc(n1)Cc1sccc1)C1(OCCC1)C)CC(F)(F)F
• Canonical SMILES: FC(Cn1nc(nc1C1(C)CCCO1)Cc1cccs1)(F)F
• InChI: InChI=1S/C14H16F3N3OS/c1-13(5-3-6-21-13)12-18-11(8-10-4-2-7-22-10)19-20(12)9-14(15,16)17/h2,4,7H,3,5-6,8-9H2,1H3
• InChIKey: UPRDUPVMSWYFJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyloxolan-2-yl)-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(2-methyloxolan-2-yl)-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-(2-methyltetrahydrofuran-2-yl)-3-(2-thienylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6467347
• LogD (pH = 7.4): 3.6467419
• Log P: 3.6467419
• 摩尔折射率: 88.7155 cm^3
• 极化性: 28.475784 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.85
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5