2-[(4-methyl-5-{1-[(naphthalen-1-yl)amino]ethyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide

• ChemBase编号: 33302
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1(c(nnc1SCC(=O)NN)C(Nc1c2c(ccc1)cccc2)C)C
• Canonical SMILES: NNC(=O)CSc1nnc(n1C)C(Nc1cccc2c1cccc2)C
• InChI: InChI=1S/C17H20N6OS/c1-11(16-21-22-17(23(16)2)25-10-15(24)20-18)19-14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11,19H,10,18H2,1-2H3,(H,20,24)
• InChIKey: LXTKVKAFYSQHKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-5-{1-[(naphthalen-1-yl)amino]ethyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
• IUPAC传统名: 2-({4-methyl-5-[1-(naphthalen-1-ylamino)ethyl]-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide
• 别名: 2-({4-Methyl-5-[1-(1-naphthylamino)ethyl]-4H-1,2,4-triazol-3-yl}thio)acetohydrazide

登记号

• MDL号: MFCD11696429
• PubChem SID: 160996609
• PubChem CID: 25219155

理论计算性质

• Acid pKa: 12.153807
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3196901
• LogD (pH = 7.4): 1.3223164
• Log P: 1.3223572
• 摩尔折射率: 103.9739 cm^3
• 极化性: 39.328995 Å^3
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false