3-(3-fluorophenyl)-4-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1H-pyrazole

• ChemBase编号: 596885
• 分子式: C15H13FN6S
• 平均质量: 328.3673232
• 单一同位素质量: 328.09064367
• SMILES: n12c(sc(n1)c1c(n[nH]c1)c1cc(F)ccc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C15H13FN6S/c1-2-4-12-18-20-15-22(12)21-14(23-15)11-8-17-19-13(11)9-5-3-6-10(16)7-9/h3,5-8H,2,4H2,1H3,(H,17,19)
• InChIKey: JEUORDBBGIUDDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.178295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5951
• LogD (pH = 7.4): 3.5944285
• Log P: 3.5951467
• 摩尔折射率: 119.2635 cm^3
• 极化性: 33.39525 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 3.68
• LOG S: -4.73
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4