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

• ChemBase编号: 791034
• 分子式: C19H21FN4OS2
• 平均质量: 404.5246432
• 单一同位素质量: 404.11408153
• SMILES: n1(c(nnc1CNC(=O)c1sccc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2cccs2)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C19H21FN4OS2/c1-13(2)11-24-17(10-21-18(25)16-8-5-9-26-16)22-23-19(24)27-12-14-6-3-4-7-15(14)20/h3-9,13H,10-12H2,1-2H3,(H,21,25)
• InChIKey: UAUMJWPRZZWLMM-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]thiophene-2-carboxamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.979916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2229776
• LogD (pH = 7.4): 4.2230043
• Log P: 4.223005
• 摩尔折射率: 109.7849 cm^3
• 极化性: 40.6938 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.62
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7