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

• ChemBase编号: 795525
• 分子式: C16H14F2N4O2
• 平均质量: 332.3047664
• 单一同位素质量: 332.10848215
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(Cc1cocc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N(Cc1ccoc1)C
• InChI: InChI=1S/C16H14F2N4O2/c1-21(7-11-5-6-24-10-11)16(23)15-9-22(20-19-15)8-12-13(17)3-2-4-14(12)18/h2-6,9-10H,7-8H2,1H3
• InChIKey: XRSJBBQIDDTFSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-(3-furylmethyl)-N-methyl-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): 2.5786684
• LogD (pH = 7.4): 2.5786684
• Log P: 2.5786684
• 摩尔折射率: 93.9896 cm^3
• 极化性: 30.118118 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.2
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5