2-(1-{[3-(difluoromethoxy)phenyl]methyl}-1H-1,2,3-triazol-4-yl)-5-ethylpyridine

• ChemBase编号: 695147
• 分子式: C17H16F2N4O
• 平均质量: 330.3319464
• 单一同位素质量: 330.12921759
• SMILES: c1(nnn(c1)Cc1cc(OC(F)F)ccc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nnn(c1)Cc1cccc(c1)OC(F)F
• InChI: InChI=1S/C17H16F2N4O/c1-2-12-6-7-15(20-9-12)16-11-23(22-21-16)10-13-4-3-5-14(8-13)24-17(18)19/h3-9,11,17H,2,10H2,1H3
• InChIKey: AJDDAKYTXRWALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(difluoromethoxy)phenyl]methyl}-1H-1,2,3-triazol-4-yl)-5-ethylpyridine
• IUPAC传统名: 2-(1-{[3-(difluoromethoxy)phenyl]methyl}-1,2,3-triazol-4-yl)-5-ethylpyridine
• 别名: 2-{1-[3-(difluoromethoxy)benzyl]-1H-1,2,3-triazol-4-yl}-5-ethylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6730175
• LogD (pH = 7.4): 4.6730337
• Log P: 4.6730337
• 摩尔折射率: 96.2806 cm^3
• 极化性: 33.203598 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.08
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5