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

• ChemBase编号: 689793
• 分子式: C24H29FN4O4S
• 平均质量: 488.5748632
• 单一同位素质量: 488.18935465
• SMILES: n1(c(nnc1CNC(=O)c1c(c(c(cc1)OC)OC)OC)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCc1nnc(n1CC(C)C)SCc1ccccc1F
• InChI: InChI=1S/C24H29FN4O4S/c1-15(2)13-29-20(27-28-24(29)34-14-16-8-6-7-9-18(16)25)12-26-23(30)17-10-11-19(31-3)22(33-5)21(17)32-4/h6-11,15H,12-14H2,1-5H3,(H,26,30)
• InChIKey: QDRIZABQSSGWGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.772856
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8370824
• LogD (pH = 7.4): 3.8371093
• Log P: 3.8371098
• 摩尔折射率: 132.2846 cm^3
• 极化性: 49.594723 Å^3
• 极化表面积: 87.5 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: 7
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.48
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 7