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

• ChemBase编号: 501055
• 分子式: C17H21FN4O2S
• 平均质量: 364.4376432
• 单一同位素质量: 364.13692515
• SMILES: n1(c(nnc1CCNC(=O)c1c(F)cccc1)SCC1OCCC1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC1CCCO1
• InChI: InChI=1S/C17H21FN4O2S/c1-22-15(20-21-17(22)25-11-12-5-4-10-24-12)8-9-19-16(23)13-6-2-3-7-14(13)18/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,19,23)
• InChIKey: ZDMSFMQULNBHGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.260631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8409858
• LogD (pH = 7.4): 1.8410404
• Log P: 1.8410416
• 摩尔折射率: 97.6463 cm^3
• 极化性: 36.109684 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -5.56
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7