1-(2,4-difluorophenyl)-3-(oxan-4-yl)-5-(1H-pyrazol-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 527478
• 分子式: C16H15F2N5O
• 平均质量: 331.3200064
• 单一同位素质量: 331.12446657
• SMILES: n1(c(nc(n1)C1CCOCC1)c1c[nH]nc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1nc(nc1c1c[nH]nc1)C1CCOCC1
• InChI: InChI=1S/C16H15F2N5O/c17-12-1-2-14(13(18)7-12)23-16(11-8-19-20-9-11)21-15(22-23)10-3-5-24-6-4-10/h1-2,7-10H,3-6H2,(H,19,20)
• InChIKey: GGXXFMYCDQAWGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.314282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7933624
• LogD (pH = 7.4): 2.7928834
• Log P: 2.7934082
• 摩尔折射率: 96.1907 cm^3
• 极化性: 32.09174 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.04
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3