1-[(2,6-difluorophenyl)methyl]-N-[2-(pyridin-3-yloxy)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 699188
• 分子式: C17H15F2N5O2
• 平均质量: 359.3301064
• 单一同位素质量: 359.11938119
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCOc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCCOc1cccnc1
• InChI: InChI=1S/C17H15F2N5O2/c18-14-4-1-5-15(19)13(14)10-24-11-16(22-23-24)17(25)21-7-8-26-12-3-2-6-20-9-12/h1-6,9,11H,7-8,10H2,(H,21,25)
• InChIKey: YRGVKXHLIFAWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-[2-(pyridin-3-yloxy)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-[2-(pyridin-3-yloxy)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-[2-(3-pyridinyloxy)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.692568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8473682
• LogD (pH = 7.4): 1.9156677
• Log P: 1.9166509
• 摩尔折射率: 100.3622 cm^3
• 极化性: 33.018818 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.28
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7