4-[3-fluoro-5-(propan-2-yloxy)phenyl]-5-(methoxymethyl)-3-methyl-1H-pyrazole

• ChemBase编号: 744443
• 分子式: C15H19FN2O2
• 平均质量: 278.3219632
• 单一同位素质量: 278.14305608
• SMILES: c1(c([nH]nc1C)COC)c1cc(cc(c1)F)OC(C)C
• Canonical SMILES: COCc1[nH]nc(c1c1cc(F)cc(c1)OC(C)C)C
• InChI: InChI=1S/C15H19FN2O2/c1-9(2)20-13-6-11(5-12(16)7-13)15-10(3)17-18-14(15)8-19-4/h5-7,9H,8H2,1-4H3,(H,17,18)
• InChIKey: XROCQJCIDOYLEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-fluoro-5-(propan-2-yloxy)phenyl]-5-(methoxymethyl)-3-methyl-1H-pyrazole
• IUPAC传统名: 4-(3-fluoro-5-isopropoxyphenyl)-3-(methoxymethyl)-5-methyl-2H-pyrazole
• 别名: 4-(3-fluoro-5-isopropoxyphenyl)-5-(methoxymethyl)-3-methyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.358885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6097085
• LogD (pH = 7.4): 2.6102104
• Log P: 2.6102169
• 摩尔折射率: 76.7647 cm^3
• 极化性: 30.069038 Å^3
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.95
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 5