2-({4-[4-(benzyloxy)phenyl]-5-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,6-dichloropyridin-3-yl)acetamide

• ChemBase编号: 86863
• 分子式: C23H19Cl2N5O2S
• 平均质量: 500.40026
• 单一同位素质量: 499.06365123
• SMILES: n1(c2ccc(cc2)OCc2ccccc2)c(nnc1C)SCC(=O)Nc1c(nc(cc1)Cl)Cl
• Canonical SMILES: O=C(Nc1ccc(nc1Cl)Cl)CSc1nnc(n1c1ccc(cc1)OCc1ccccc1)C
• InChI: InChI=1S/C23H19Cl2N5O2S/c1-15-28-29-23(33-14-21(31)26-19-11-12-20(24)27-22(19)25)30(15)17-7-9-18(10-8-17)32-13-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,26,31)
• InChIKey: FXXUYQWWPWHOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(benzyloxy)phenyl]-5-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,6-dichloropyridin-3-yl)acetamide
• IUPAC传统名: 2-({4-[4-(benzyloxy)phenyl]-5-methyl-1,2,4-triazol-3-yl}sulfanyl)-N-(2,6-dichloropyridin-3-yl)acetamide
• 别名: N1-(2,6-dichloro-3-pyridyl)-2-({4-[4-(benzyloxy)phenyl]-5-methyl-4H-1,2,4-triazol-3-yl}sulphanyl)acetamide

登记号

• MDL号: MFCD01313613
• PubChem SID: 162073979
• PubChem CID: 2800537

理论计算性质

• Acid pKa: 11.563504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.53748
• LogD (pH = 7.4): 4.537668
• Log P: 4.5377
• 摩尔折射率: 146.0561 cm^3
• 极化性: 50.947388 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false