2-{[4-cyclohexyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

• ChemBase编号: 239846
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)C)C1CCCCC1
• Canonical SMILES: NNC(=O)CSc1nnc(n1C1CCCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C17H23N5OS/c1-12-7-9-13(10-8-12)16-20-21-17(24-11-15(23)19-18)22(16)14-5-3-2-4-6-14/h7-10,14H,2-6,11,18H2,1H3,(H,19,23)
• InChIKey: GUUQZIYOULCNLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-cyclohexyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• IUPAC传统名: 2-{[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• 别名: 2-{[4-cyclohexyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

登记号

• MDL号: MFCD07364325
• PubChem SID: 164295756
• PubChem CID: 16637129

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 12.55738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8286786
• LogD (pH = 7.4): 2.8311265
• Log P: 2.8311605
• 摩尔折射率: 110.0534 cm^3
• 极化性: 37.92384 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5

分子性质

理化性质

• 疏水性(logP): 2.32

产品相关信息

• 纯度: 95%