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

• ChemBase编号: 384074
• 分子式: C18H21FN6O2S
• 平均质量: 404.4617432
• 单一同位素质量: 404.14307316
• SMILES: n1(c(nnc1CNC(=O)c1nonc1C)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2nonc2C)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C18H21FN6O2S/c1-11(2)9-25-15(8-20-17(26)16-12(3)23-27-24-16)21-22-18(25)28-10-13-6-4-5-7-14(13)19/h4-7,11H,8-10H2,1-3H3,(H,20,26)
• InChIKey: UOQVZZMAPKHMFG-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]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.562758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4161615
• LogD (pH = 7.4): 2.4161625
• Log P: 2.4161892
• 摩尔折射率: 107.4851 cm^3
• 极化性: 38.99704 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7