3-acetyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 745072
• 分子式: C14H14FN3O3
• 平均质量: 291.2776632
• 单一同位素质量: 291.10191954
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CNC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C14H14FN3O3/c1-8(19)11-6-12(18-17-11)14(20)16-7-9-3-4-13(21-2)10(15)5-9/h3-6H,7H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: AHLPOFLAKUEGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-(3-fluoro-4-methoxybenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.862298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9229131
• LogD (pH = 7.4): 0.7997033
• Log P: 0.9247489
• 摩尔折射率: 74.921 cm^3
• 极化性: 27.453854 Å^3
• 极化表面积: 84.08 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: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.59
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5