ethyl 5-{[benzyl(2-hydroxyethyl)amino]methyl}-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 382932
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: c1(c(cnn1c1ccc(cc1)F)C(=O)OCC)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(Cc1c(cnn1c1ccc(cc1)F)C(=O)OCC)Cc1ccccc1
• InChI: InChI=1S/C22H24FN3O3/c1-2-29-22(28)20-14-24-26(19-10-8-18(23)9-11-19)21(20)16-25(12-13-27)15-17-6-4-3-5-7-17/h3-11,14,27H,2,12-13,15-16H2,1H3
• InChIKey: USHXKGBNDKKRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[benzyl(2-hydroxyethyl)amino]methyl}-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[benzyl(2-hydroxyethyl)amino]methyl}-1-(4-fluorophenyl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[benzyl(2-hydroxyethyl)amino]methyl}-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.591878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3990116
• LogD (pH = 7.4): 3.4039783
• Log P: 3.4578202
• 摩尔折射率: 110.7351 cm^3
• 极化性: 42.42804 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.29
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8