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

• ChemBase编号: 550285
• 分子式: C24H26F2N4O2S
• 平均质量: 472.5506464
• 单一同位素质量: 472.17445353
• SMILES: n1(c(nnc1CNC(=O)CCC(=O)c1ccc(cc1)F)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)CCC(=O)c2ccc(cc2)F)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C24H26F2N4O2S/c1-16(2)14-30-22(28-29-24(30)33-15-18-5-3-4-6-20(18)26)13-27-23(32)12-11-21(31)17-7-9-19(25)10-8-17/h3-10,16H,11-15H2,1-2H3,(H,27,32)
• InChIKey: VPWOEHZARCLYQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.155498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1777253
• LogD (pH = 7.4): 4.177746
• Log P: 4.177753
• 摩尔折射率: 127.1513 cm^3
• 极化性: 47.485203 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -6.73
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 10