N-[(4-cyclohexyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-2-fluorobenzamide

• ChemBase编号: 115622
• 分子式: C16H19FN4OS
• 平均质量: 334.4116632
• 单一同位素质量: 334.12636047
• SMILES: n1(c(nnc1CNC(=O)c1c(F)cccc1)S)C1CCCCC1
• Canonical SMILES: O=C(c1ccccc1F)NCc1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C16H19FN4OS/c17-13-9-5-4-8-12(13)15(22)18-10-14-19-20-16(23)21(14)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,22)(H,20,23)
• InChIKey: YCIBAZJAFOXTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-2-fluorobenzamide
• IUPAC传统名: N-[(4-cyclohexyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzamide
• 别名: N-[(4-cyclohexyl-5-mercapto-4H-1,2,4-triazol-3-yl)methyl]-2-fluorobenzamide

登记号

• MDL号: MFCD11986708
• PubChem SID: 162100112
• PubChem CID: 33678044

理论计算性质

• Acid pKa: 7.4366884
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7045448
• LogD (pH = 7.4): 2.4410179
• Log P: 2.7093859
• 摩尔折射率: 90.7541 cm^3
• 极化性: 33.544037 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 4.074

产品相关信息

• 纯度: 95+%