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

• ChemBase编号: 741573
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: c1(c([nH]nc1C)COC)c1cc(C(OC)C)ccc1
• Canonical SMILES: COCc1[nH]nc(c1c1cccc(c1)C(OC)C)C
• InChI: InChI=1S/C15H20N2O2/c1-10-15(14(9-18-3)17-16-10)13-7-5-6-12(8-13)11(2)19-4/h5-8,11H,9H2,1-4H3,(H,16,17)
• InChIKey: HNMDFSFFEAECMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.532101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.143637
• LogD (pH = 7.4): 2.1441483
• Log P: 2.144155
• 摩尔折射率: 76.9036 cm^3
• 极化性: 30.443872 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: 2.56
• LOG S: -3.29
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 5