2-butoxy-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 440398
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)COCCCC)C
• Canonical SMILES: CCCCOCC(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C17H22FN3O2/c1-3-4-9-23-12-16(22)21(2)11-14-10-19-20-17(14)13-5-7-15(18)8-6-13/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,19,20)
• InChIKey: CAVWZSOOFNNNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-butoxy-N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methylacetamide
• 别名: 2-butoxy-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.587784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3053246
• LogD (pH = 7.4): 2.305398
• Log P: 2.3054268
• 摩尔折射率: 88.1164 cm^3
• 极化性: 34.35592 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.89
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8