4-chloro-5-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 764552
• 分子式: C11H8ClF3N6S
• 平均质量: 348.7346296
• 单一同位素质量: 348.01717763
• SMILES: n12c(sc(c3c(c(nn3C)C(F)(F)F)Cl)n1)nnc2C1CC1
• Canonical SMILES: Cn1nc(c(c1c1nn2c(s1)nnc2C1CC1)Cl)C(F)(F)F
• InChI: InChI=1S/C11H8ClF3N6S/c1-20-6(5(12)7(18-20)11(13,14)15)9-19-21-8(4-2-3-4)16-17-10(21)22-9/h4H,2-3H2,1H3
• InChIKey: NKNMJBYYBPVIEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 4-chloro-5-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-methyl-3-(trifluoromethyl)pyrazole
• 别名: 6-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-cyclopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9654794
• LogD (pH = 7.4): 2.9654813
• Log P: 2.9654815
• 摩尔折射率: 117.9542 cm^3
• 极化性: 27.267845 Å^3
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.72
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 2