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

• ChemBase编号: 608652
• 分子式: C22H24FN5O2S2
• 平均质量: 473.5866632
• 单一同位素质量: 473.13554525
• SMILES: n1(c(nnc1CCNC(=O)CSc1ncccc1)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(CSc1ccccn1)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C22H24FN5O2S2/c23-17-7-1-2-8-18(17)28-19(26-27-22(28)32-14-16-6-5-13-30-16)10-12-24-20(29)15-31-21-9-3-4-11-25-21/h1-4,7-9,11,16H,5-6,10,12-15H2,(H,24,29)
• InChIKey: FYMRWZGWSOPSGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.393065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0101953
• LogD (pH = 7.4): 3.0130324
• Log P: 3.0130687
• 摩尔折射率: 137.6347 cm^3
• 极化性: 48.794754 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -6.75
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 10