N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 847297
• 分子式: C25H24FN5OS2
• 平均质量: 493.6193632
• 单一同位素质量: 493.14063063
• SMILES: n1(c(nnc1CCNC(=O)CSc1ncccc1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: O=C(CSc1ccccn1)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C
• InChI: InChI=1S/C25H24FN5OS2/c1-18-6-2-3-7-19(18)16-34-25-30-29-22(31(25)21-11-9-20(26)10-12-21)13-15-27-23(32)17-33-24-8-4-5-14-28-24/h2-12,14H,13,15-17H2,1H3,(H,27,32)
• InChIKey: WSHPLPIKGAOVKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.39996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.985408
• LogD (pH = 7.4): 4.9882455
• Log P: 4.9882817
• 摩尔折射率: 148.8798 cm^3
• 极化性: 52.7856 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -8.02
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 10