N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 416884
• 分子式: C24H23FN4OS2
• 平均质量: 466.5940232
• 单一同位素质量: 466.1297316
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)Cc1cscc1)Cc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1)Cc1ccsc1
• InChI: InChI=1S/C24H23FN4OS2/c1-29-23(27-28-24(29)32-16-19-9-5-6-10-20(19)25)21(13-17-7-3-2-4-8-17)26-22(30)14-18-11-12-31-15-18/h2-12,15,21H,13-14,16H2,1H3,(H,26,30)
• InChIKey: WTIOKTYJSJBJAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]-2-(thiophen-3-yl)acetamide
• 别名: N-(1-{5-[(2-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.07527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0514936
• LogD (pH = 7.4): 5.05151
• Log P: 5.0515184
• 摩尔折射率: 129.4209 cm^3
• 极化性: 48.603172 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -7.23
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9