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

• ChemBase编号: 780894
• 分子式: C17H21FN4O2S
• 平均质量: 364.4376432
• 单一同位素质量: 364.13692515
• SMILES: n1(c(nnc1CCNC(=O)C)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: CC(=O)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C17H21FN4O2S/c1-12(23)19-9-8-16-20-21-17(25-11-13-5-4-10-24-13)22(16)15-7-3-2-6-14(15)18/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,19,23)
• InChIKey: SPTFVRIDSXVQDF-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}acetamide
• IUPAC传统名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.7246475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6448
• LogD (pH = 7.4): 1.6448252
• Log P: 1.6448256
• 摩尔折射率: 107.0727 cm^3
• 极化性: 37.05092 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -4.53
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7