ethyl 2-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

• ChemBase编号: 240012
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: n1(c(nnc1SCC(=O)OCC)c1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: CCOC(=O)CSc1nnc(n1c1ccccc1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H21N3O4S/c1-4-27-18(24)13-28-20-22-21-19(23(20)15-8-6-5-7-9-15)14-10-11-16(25-2)17(12-14)26-3/h5-12H,4,13H2,1-3H3
• InChIKey: AJHGKTANWNMFAK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00617753
• PubChem SID: 164295922
• PubChem CID: 1098820

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7899725
• LogD (pH = 7.4): 2.7899997
• Log P: 2.79
• 摩尔折射率: 130.2327 cm^3
• 极化性: 43.041016 Å^3
• 极化表面积: 75.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.8

产品相关信息

• 纯度: 95%