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

• ChemBase编号: 314075
• 分子式: C25H29FN4O2S
• 平均质量: 468.5867632
• 单一同位素质量: 468.19952541
• SMILES: n1(c(nnc1CNC(=O)CCC(=O)c1ccc(cc1)F)SCCc1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)CCC(=O)c2ccc(cc2)F)nnc1SCCc1ccccc1)C
• InChI: InChI=1S/C25H29FN4O2S/c1-18(2)17-30-23(28-29-25(30)33-15-14-19-6-4-3-5-7-19)16-27-24(32)13-12-22(31)20-8-10-21(26)11-9-20/h3-11,18H,12-17H2,1-2H3,(H,27,32)
• InChIKey: RANIGVZKVBFNHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7303295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3236833
• LogD (pH = 7.4): 4.32371
• Log P: 4.323712
• 摩尔折射率: 131.6899 cm^3
• 极化性: 49.545094 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -6.96
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 11