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

• ChemBase编号: 569413
• 分子式: C21H23FN4O2S
• 平均质量: 414.4963232
• 单一同位素质量: 414.15257522
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)COC)Cc1ccccc1)C
• Canonical SMILES: COCC(=O)NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C21H23FN4O2S/c1-26-20(24-25-21(26)29-14-16-10-6-7-11-17(16)22)18(23-19(27)13-28-2)12-15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3,(H,23,27)
• InChIKey: WHBWDVVODBRCTB-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-methoxyacetamide
• IUPAC传统名: N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]-2-methoxyacetamide
• 别名: N-(1-{5-[(2-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.708753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.26259
• LogD (pH = 7.4): 3.262596
• Log P: 3.262615
• 摩尔折射率: 114.0466 cm^3
• 极化性: 42.905018 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: 1.6
• LOG S: -5.32
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8