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

• ChemBase编号: 831196
• 分子式: C25H23FN4O2S
• 平均质量: 462.5391232
• 单一同位素质量: 462.15257522
• SMILES: n1(c(nnc1CNC(=O)c1c(F)cccc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCc2ccccc2)nnc1CNC(=O)c1ccccc1F
• InChI: InChI=1S/C25H23FN4O2S/c1-32-20-11-7-10-19(16-20)30-23(17-27-24(31)21-12-5-6-13-22(21)26)28-29-25(30)33-15-14-18-8-3-2-4-9-18/h2-13,16H,14-15,17H2,1H3,(H,27,31)
• InChIKey: SUBATHNUKKOQBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.074459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.854754
• LogD (pH = 7.4): 4.854768
• Log P: 4.8547688
• 摩尔折射率: 140.4659 cm^3
• 极化性: 49.243416 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -7.72
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8