1-[(2,6-difluorophenyl)methyl]-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 359621
• 分子式: C14H13F2N7O2
• 平均质量: 349.2955264
• 单一同位素质量: 349.10987913
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H13F2N7O2/c15-9-2-1-3-10(16)8(9)6-23-7-11(19-22-23)13(24)17-5-4-12-18-14(25)21-20-12/h1-3,7H,4-6H2,(H,17,24)(H2,18,20,21,25)
• InChIKey: AUTXYQBOFZGJOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.554497
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.86840284
• LogD (pH = 7.4): 0.84162796
• Log P: 0.86875707
• 摩尔折射率: 93.2728 cm^3
• 极化性: 29.867512 Å^3
• 极化表面积: 113.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.28
• LOG S: -1.96
• 极化表面积: 121.35 Å^2
• 可自由旋转的化学键: 6