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

• ChemBase编号: 539450
• 分子式: C27H24ClFN4O2S
• 平均质量: 523.0214632
• 单一同位素质量: 522.12925293
• SMILES: n1(c(nnc1CNC(=O)CCC(=O)c1ccc(cc1)F)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C27H24ClFN4O2S/c28-23-9-5-4-8-21(23)18-36-27-32-31-25(33(27)17-19-6-2-1-3-7-19)16-30-26(35)15-14-24(34)20-10-12-22(29)13-11-20/h1-13H,14-18H2,(H,30,35)
• InChIKey: CYVDRURRRBTHLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.177494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.11924
• LogD (pH = 7.4): 5.119259
• Log P: 5.1192656
• 摩尔折射率: 142.6081 cm^3
• 极化性: 53.726734 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: 3.94
• LOG S: -7.05
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 11