2-(4-fluorophenyl)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]morpholine

• ChemBase编号: 819343
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)OCC2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O3/c1-27-17-8-4-14(5-9-17)18-12-19(24-23-18)21(26)25-10-11-28-20(13-25)15-2-6-16(22)7-3-15/h2-9,12,20H,10-11,13H2,1H3,(H,23,24)
• InChIKey: FJCUTBMSWWIFBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]morpholine
• IUPAC传统名: 2-(4-fluorophenyl)-4-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]morpholine
• 别名: 2-(4-fluorophenyl)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}morpholine

理论计算性质

JChem

• Acid pKa: 9.426183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.079198
• LogD (pH = 7.4): 3.0752995
• Log P: 3.0792694
• 摩尔折射率: 103.2958 cm^3
• 极化性: 40.016052 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.36
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4