2-(4-fluorophenyl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-hydroxy-N-methylacetamide

• ChemBase编号: 380887
• 分子式: C19H17F2N3O2
• 平均质量: 357.3539864
• 单一同位素质量: 357.12888324
• SMILES: n1(ncc(c1)CN(C(=O)C(c1ccc(cc1)F)O)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)C(c1ccc(cc1)F)O)C
• InChI: InChI=1S/C19H17F2N3O2/c1-23(19(26)18(25)14-2-4-15(20)5-3-14)11-13-10-22-24(12-13)17-8-6-16(21)7-9-17/h2-10,12,18,25H,11H2,1H3
• InChIKey: KYGUEDJFAFBADT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-hydroxy-N-methylacetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-2-hydroxy-N-methylacetamide
• 别名: 2-(4-fluorophenyl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-hydroxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.414139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6319094
• LogD (pH = 7.4): 2.631936
• Log P: 2.6319406
• 摩尔折射率: 93.7265 cm^3
• 极化性: 35.53691 Å^3
• 极化表面积: 58.36 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: 2.29
• LOG S: -3.76
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5