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

• ChemBase编号: 86725
• 分子式: C19H19Cl2N5OS
• 平均质量: 436.35806
• 单一同位素质量: 435.06873661
• SMILES: n1(c(nnc1SCC(=O)Nc1ccc(cc1)C(C)C)c1cc(nc(c1)Cl)Cl)C
• Canonical SMILES: CC(c1ccc(cc1)NC(=O)CSc1nnc(n1C)c1cc(Cl)nc(c1)Cl)C
• InChI: InChI=1S/C19H19Cl2N5OS/c1-11(2)12-4-6-14(7-5-12)22-17(27)10-28-19-25-24-18(26(19)3)13-8-15(20)23-16(21)9-13/h4-9,11H,10H2,1-3H3,(H,22,27)
• InChIKey: DDTIKCUMPPGUFR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00833036
• PubChem SID: 162073841
• PubChem CID: 2800047

理论计算性质

• Acid pKa: 13.874456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7319307
• LogD (pH = 7.4): 4.731969
• Log P: 4.7319694
• 摩尔折射率: 129.7351 cm^3
• 极化性: 44.2864 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true