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

• ChemBase编号: 728913
• 分子式: C28H26F2N4O2S
• 平均质量: 520.5934464
• 单一同位素质量: 520.17445353
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)CCC(=O)c1ccc(cc1)F)Cc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C28H26F2N4O2S/c1-34-27(32-33-28(34)37-18-21-9-5-6-10-23(21)30)24(17-19-7-3-2-4-8-19)31-26(36)16-15-25(35)20-11-13-22(29)14-12-20/h2-14,24H,15-18H2,1H3,(H,31,36)
• InChIKey: KPUAGVFZCAIVLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.640247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.158515
• LogD (pH = 7.4): 5.158518
• Log P: 5.1585402
• 摩尔折射率: 142.52 cm^3
• 极化性: 53.36145 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -7.88
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 11