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

• ChemBase编号: 563414
• 分子式: C28H26F2N4O2S
• 平均质量: 520.5934464
• 单一同位素质量: 520.17445353
• SMILES: n1(c(nnc1CCNC(=O)CCC(=O)c1ccc(cc1)F)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: O=C(CCC(=O)c1ccc(cc1)F)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C
• InChI: InChI=1S/C28H26F2N4O2S/c1-19-4-2-3-5-21(19)18-37-28-33-32-26(34(28)24-12-10-23(30)11-13-24)16-17-31-27(36)15-14-25(35)20-6-8-22(29)9-7-20/h2-13H,14-18H2,1H3,(H,31,36)
• InChIKey: KKUHAHBPWNBKBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.144382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.341816
• LogD (pH = 7.4): 5.3418417
• Log P: 5.341842
• 摩尔折射率: 153.2446 cm^3
• 极化性: 54.026924 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: 4.1
• LOG S: -8.3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 11