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

• ChemBase编号: 822669
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC(C(=O)OC)(C)C
• Canonical SMILES: COC(=O)C(NC(=O)c1n[nH]c(c1)COc1ccccc1OC)(C)C
• InChI: InChI=1S/C17H21N3O5/c1-17(2,16(22)24-4)18-15(21)12-9-11(19-20-12)10-25-14-8-6-5-7-13(14)23-3/h5-9H,10H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: USAYOSMVZDVMGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.095763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.692027
• LogD (pH = 7.4): 1.6836863
• Log P: 1.6921357
• 摩尔折射率: 90.8259 cm^3
• 极化性: 34.65579 Å^3
• 极化表面积: 102.54 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: 6
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.14
• 极化表面积: 102.54 Å^2
• 可自由旋转的化学键: 8