1-[(2,6-difluorophenyl)methyl]-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 414728
• 分子式: C12H9F2N5
• 平均质量: 261.2301664
• 单一同位素质量: 261.08260175
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)c1ncc[nH]1
• Canonical SMILES: Fc1cccc(c1Cn1nnc(c1)c1ncc[nH]1)F
• InChI: InChI=1S/C12H9F2N5/c13-9-2-1-3-10(14)8(9)6-19-7-11(17-18-19)12-15-4-5-16-12/h1-5,7H,6H2,(H,15,16)
• InChIKey: NZMHFBWHNOYSNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.231675
• LogD (pH = 7.4): 2.32085
• Log P: 2.3222575
• 摩尔折射率: 86.0482 cm^3
• 极化性: 24.132267 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.12
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3