5-[(2,3-difluorophenyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 487420
• 分子式: C14H15F2N3O
• 平均质量: 279.2852064
• 单一同位素质量: 279.11831856
• SMILES: n1c(n[nH]c1Cc1c(c(F)ccc1)F)C1CCOCC1
• Canonical SMILES: Fc1c(cccc1F)Cc1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C14H15F2N3O/c15-11-3-1-2-10(13(11)16)8-12-17-14(19-18-12)9-4-6-20-7-5-9/h1-3,9H,4-8H2,(H,17,18,19)
• InChIKey: USFXLPXADPEULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,3-difluorophenyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[(2,3-difluorophenyl)methyl]-5-(oxan-4-yl)-2H-1,2,4-triazole
• 别名: 5-(2,3-difluorobenzyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.480964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7615478
• LogD (pH = 7.4): 2.7583914
• Log P: 2.7618833
• 摩尔折射率: 71.89 cm^3
• 极化性: 26.13972 Å^3
• 极化表面积: 50.8 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: 1.47
• LOG S: -2.49
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3