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

• ChemBase编号: 498649
• 分子式: C21H24FN5OS2
• 平均质量: 445.5765632
• 单一同位素质量: 445.14063063
• SMILES: n1(c(nnc1CNC(=O)CSc1ncccc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: O=C(NCc1nnc(n1CC(C)C)SCc1ccccc1F)CSc1ccccn1
• InChI: InChI=1S/C21H24FN5OS2/c1-15(2)12-27-18(11-24-19(28)14-29-20-9-5-6-10-23-20)25-26-21(27)30-13-16-7-3-4-8-17(16)22/h3-10,15H,11-14H2,1-2H3,(H,24,28)
• InChIKey: ZAEFCYCYDBUYHT-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-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.249123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.821317
• LogD (pH = 7.4): 3.8241506
• Log P: 3.8241923
• 摩尔折射率: 122.7865 cm^3
• 极化性: 46.21658 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -6.19
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9