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

• ChemBase编号: 239809
• 分子式: C19H21N5O4S
• 平均质量: 415.46614
• 单一同位素质量: 415.13142518
• SMILES: n1(c(nnc1SCC(=O)NN)c1cc(c(c(c1)OC)OC)OC)c1ccccc1
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccccc1)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C19H21N5O4S/c1-26-14-9-12(10-15(27-2)17(14)28-3)18-22-23-19(29-11-16(25)21-20)24(18)13-7-5-4-6-8-13/h4-10H,11,20H2,1-3H3,(H,21,25)
• InChIKey: OKUJJVRTXLYGAY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06662143
• PubChem SID: 164295719
• PubChem CID: 12511437

理论计算性质

• Acid pKa: 11.916866
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2830417
• LogD (pH = 7.4): 1.2854563
• Log P: 1.2855
• 摩尔折射率: 133.4845 cm^3
• 极化性: 43.757874 Å^3
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.368

产品相关信息

• 纯度: 95%