4-{3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}-1,2,3-thiadiazole

• ChemBase编号: 755343
• 分子式: C14H10F3N5S
• 平均质量: 337.3229096
• 单一同位素质量: 337.06090101
• SMILES: n1(c(nc(n1)C1CC1)c1nnsc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: FC(c1ccccc1n1nc(nc1c1csnn1)C1CC1)(F)F
• InChI: InChI=1S/C14H10F3N5S/c15-14(16,17)9-3-1-2-4-11(9)22-13(10-7-23-21-19-10)18-12(20-22)8-5-6-8/h1-4,7-8H,5-6H2
• InChIKey: OVSMZFNUEXZTSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}-1,2,3-thiadiazole
• IUPAC传统名: 4-{5-cyclopropyl-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}-1,2,3-thiadiazole
• 别名: 4-{3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}-1,2,3-thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.188924
• LogD (pH = 7.4): 4.1889253
• Log P: 4.1889253
• 摩尔折射率: 90.6187 cm^3
• 极化性: 29.615387 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.7
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3