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

• ChemBase编号: 825361
• 分子式: C23H25FN4OS
• 平均质量: 424.5342032
• 单一同位素质量: 424.17331066
• SMILES: n1(c(nnc1CCNC(=O)CCC=C)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: C=CCCC(=O)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C
• InChI: InChI=1S/C23H25FN4OS/c1-3-4-9-22(29)25-15-14-21-26-27-23(28(21)20-12-10-19(24)11-13-20)30-16-18-8-6-5-7-17(18)2/h3,5-8,10-13H,1,4,9,14-16H2,2H3,(H,25,29)
• InChIKey: OPXOOHIIDAPFCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9056973
• LogD (pH = 7.4): 4.9057236
• Log P: 4.9057236
• 摩尔折射率: 132.1908 cm^3
• 极化性: 46.30931 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -7.14
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 10