4-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-(2-fluorophenoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 230363
• 分子式: C18H22FN3OS
• 平均质量: 347.4501832
• 单一同位素质量: 347.14676156
• SMILES: n1(c(nnc1COc1c(F)cccc1)S)C(C1C2CC(C1)CC2)C
• Canonical SMILES: Fc1ccccc1OCc1nnc(n1C(C1CC2CC1CC2)C)S
• InChI: InChI=1S/C18H22FN3OS/c1-11(14-9-12-6-7-13(14)8-12)22-17(20-21-18(22)24)10-23-16-5-3-2-4-15(16)19/h2-5,11-14H,6-10H2,1H3,(H,21,24)
• InChIKey: RWGLFPMJGRSQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-(2-fluorophenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-(2-fluorophenoxymethyl)-1,2,4-triazole-3-thiol
• 别名: 4-(1-Bicyclo[2.2.1]hept-2-yl-ethyl)-5-(2-fluoro-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD08273532
• PubChem SID: 164286273
• PubChem CID: 3853629

理论计算性质

• Acid pKa: 7.561792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8711
• LogD (pH = 7.4): 3.6581757
• Log P: 3.8747296
• 摩尔折射率: 95.0858 cm^3
• 极化性: 36.149494 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

分子性质

理化性质

• 疏水性(logP): 4.228

产品相关信息

• 纯度: 95%