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

• ChemBase编号: 519563
• 分子式: C18H17F2N5O
• 平均质量: 357.3572864
• 单一同位素质量: 357.14011663
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)Cc1c(F)cccc1F)Cc1ccncc1
• InChI: InChI=1S/C18H17F2N5O/c1-2-24(10-13-6-8-21-9-7-13)18(26)17-12-25(23-22-17)11-14-15(19)4-3-5-16(14)20/h3-9,12H,2,10-11H2,1H3
• InChIKey: QAGKAXSSLRGQOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4679577
• LogD (pH = 7.4): 2.575939
• Log P: 2.5775585
• 摩尔折射率: 104.0679 cm^3
• 极化性: 34.102207 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.67
• LOG S: -3.54
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5