methyl 3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxylate

• ChemBase编号: 123843
• 分子式: C16H14N2O3
• 平均质量: 282.29396
• 单一同位素质量: 282.10044232
• SMILES: c1(cc(n[nH]1)c1c2c(ccc1OC)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C16H14N2O3/c1-20-14-8-7-10-5-3-4-6-11(10)15(14)12-9-13(18-17-12)16(19)21-2/h3-9H,1-2H3,(H,17,18)
• InChIKey: NBFRWOJSRHRMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 5-(2-methoxynaphthalen-1-yl)-2H-pyrazole-3-carboxylate
• 别名: methyl 3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxylate

登记号

• PubChem SID: 162218196
• PubChem CID: 45495400

理论计算性质

• Acid pKa: 8.266021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0650606
• LogD (pH = 7.4): 3.011801
• Log P: 3.065789
• 摩尔折射率: 79.3258 cm^3
• 极化性: 32.569866 Å^3
• 极化表面积: 64.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true