methyl 2-{[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}butanoate

• ChemBase编号: 589314
• 分子式: C16H18FN3O4
• 平均质量: 335.3302232
• 单一同位素质量: 335.12813429
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(C(=O)OC)CC
• Canonical SMILES: CCC(C(=O)OC)NC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C16H18FN3O4/c1-3-13(16(22)23-2)18-15(21)14-8-11(19-20-14)9-24-12-6-4-5-10(17)7-12/h4-8,13H,3,9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: XOLVJYZWIGOVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}butanoate
• IUPAC传统名: methyl 2-{[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}butanoate
• 别名: methyl 2-[({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)amino]butanoate

理论计算性质

JChem

• Acid pKa: 9.099007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0821574
• LogD (pH = 7.4): 2.0738783
• Log P: 2.0822654
• 摩尔折射率: 84.3898 cm^3
• 极化性: 31.857346 Å^3
• 极化表面积: 93.31 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: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.45
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 8