1-{3-[4-(difluoromethoxy)phenyl]phenyl}-1H-pyrazole

• ChemBase编号: 449980
• 分子式: C16H12F2N2O
• 平均质量: 286.2760864
• 单一同位素质量: 286.09176945
• SMILES: n1(nccc1)c1cc(c2ccc(OC(F)F)cc2)ccc1
• Canonical SMILES: FC(Oc1ccc(cc1)c1cccc(c1)n1cccn1)F
• InChI: InChI=1S/C16H12F2N2O/c17-16(18)21-15-7-5-12(6-8-15)13-3-1-4-14(11-13)20-10-2-9-19-20/h1-11,16H
• InChIKey: VZTYNNBIXVPFSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(difluoromethoxy)phenyl]phenyl}-1H-pyrazole
• IUPAC传统名: 1-{3-[4-(difluoromethoxy)phenyl]phenyl}pyrazole
• 别名: 1-[4'-(difluoromethoxy)biphenyl-3-yl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4753194
• LogD (pH = 7.4): 4.475376
• Log P: 4.4753766
• 摩尔折射率: 76.028 cm^3
• 极化性: 30.226715 Å^3
• 极化表面积: 27.05 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: 2
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.59
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4