5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 588630
• 分子式: C14H12F3N5O2S
• 平均质量: 371.3375896
• 单一同位素质量: 371.06638031
• SMILES: n1(c(C(F)(F)F)cc(n1)C)c1nc(c2nc(no2)C2COCC2)cs1
• Canonical SMILES: Cc1nn(c(c1)C(F)(F)F)c1scc(n1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H12F3N5O2S/c1-7-4-10(14(15,16)17)22(20-7)13-18-9(6-25-13)12-19-11(21-24-12)8-2-3-23-5-8/h4,6,8H,2-3,5H2,1H3
• InChIKey: WOLLOQAUEFCEOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9949486
• LogD (pH = 7.4): 2.9950197
• Log P: 2.9950204
• 摩尔折射率: 93.5099 cm^3
• 极化性: 30.4028 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.85
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4