2-(3-chloro-4-hydroxyphenyl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 599667
• 分子式: C19H17ClFN3O2
• 平均质量: 373.8085832
• 单一同位素质量: 373.0993327
• SMILES: n1(ncc(c1)CN(C(=O)Cc1cc(c(cc1)O)Cl)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C19H17ClFN3O2/c1-23(19(26)9-13-2-7-18(25)17(20)8-13)11-14-10-22-24(12-14)16-5-3-15(21)4-6-16/h2-8,10,12,25H,9,11H2,1H3
• InChIKey: ZBGZMAYKDGPHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methylacetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5032578
• LogD (pH = 7.4): 3.3941808
• Log P: 3.5048766
• 摩尔折射率: 98.9576 cm^3
• 极化性: 37.737026 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: 2.54
• LOG S: -3.52
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5