4-{[4-(2,4-difluoro-3-methoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}pyridine

• ChemBase编号: 514350
• 分子式: C15H12F2N4O
• 平均质量: 302.2787864
• 单一同位素质量: 302.09791746
• SMILES: c1(nnn(c1)Cc1ccncc1)c1c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)c1nnn(c1)Cc1ccncc1
• InChI: InChI=1S/C15H12F2N4O/c1-22-15-12(16)3-2-11(14(15)17)13-9-21(20-19-13)8-10-4-6-18-7-5-10/h2-7,9H,8H2,1H3
• InChIKey: MXQPLWSXGJBFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2,4-difluoro-3-methoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[4-(2,4-difluoro-3-methoxyphenyl)-1,2,3-triazol-1-yl]methyl}pyridine
• 别名: 4-{[4-(2,4-difluoro-3-methoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.525922
• LogD (pH = 7.4): 2.6852424
• Log P: 2.687839
• 摩尔折射率: 87.4343 cm^3
• 极化性: 29.54555 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -1.64
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4