1-(difluoromethyl)-4-[3-(1-methoxyethyl)phenyl]-5-methyl-1H-pyrazole

• ChemBase编号: 848001
• 分子式: C14H16F2N2O
• 平均质量: 266.2864464
• 单一同位素质量: 266.12306958
• SMILES: n1(ncc(c1C)c1cc(C(OC)C)ccc1)C(F)F
• Canonical SMILES: COC(c1cccc(c1)c1cnn(c1C)C(F)F)C
• InChI: InChI=1S/C14H16F2N2O/c1-9-13(8-17-18(9)14(15)16)12-6-4-5-11(7-12)10(2)19-3/h4-8,10,14H,1-3H3
• InChIKey: VGSBIIAEIQCAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-4-[3-(1-methoxyethyl)phenyl]-5-methyl-1H-pyrazole
• IUPAC传统名: 1-(difluoromethyl)-4-[3-(1-methoxyethyl)phenyl]-5-methylpyrazole
• 别名: 1-(difluoromethyl)-4-[3-(1-methoxyethyl)phenyl]-5-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4669597
• LogD (pH = 7.4): 3.467002
• Log P: 3.4670026
• 摩尔折射率: 81.2421 cm^3
• 极化性: 27.28336 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: 3.18
• LOG S: -3.86
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4