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

• ChemBase编号: 503737
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(CCCc1ccccc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N(CCCc1ccccc1)C
• InChI: InChI=1S/C20H20F2N4O/c1-25(12-6-9-15-7-3-2-4-8-15)20(27)19-14-26(24-23-19)13-16-17(21)10-5-11-18(16)22/h2-5,7-8,10-11,14H,6,9,12-13H2,1H3
• InChIKey: HKESGDFGULJGJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.171653
• LogD (pH = 7.4): 4.171653
• Log P: 4.171653
• 摩尔折射率: 110.8322 cm^3
• 极化性: 36.78721 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.92
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7