methyl 3-(naphthalen-1-yl)-1H-pyrazole-5-carboxylate

• ChemBase编号: 73643
• 分子式: C15H12N2O2
• 平均质量: 252.26798
• 单一同位素质量: 252.08987763
• SMILES: n1c(cc(c2c3c(ccc2)cccc3)[nH]1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(c1)c1cccc2c1cccc2
• InChI: InChI=1S/C15H12N2O2/c1-19-15(18)14-9-13(16-17-14)12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,1H3,(H,16,17)
• InChIKey: XRFYDQJKMQDIDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(naphthalen-1-yl)-1H-pyrazole-5-carboxylate; methyl 5-(naphthalen-1-yl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 5-(naphthalen-1-yl)-2H-pyrazole-3-carboxylate; methyl 5-(naphthalen-1-yl)-1H-pyrazole-3-carboxylate
• 别名: methyl 3-(naphthalen-1-yl)-1H-pyrazole-5-carboxylate; 5-Naphthalen-1-yl-1H-pyrazole-3-carboxylic acid methyl ester; Methyl 5-(naphth-1-yl)-1H-pyrazole-3-carboxylate

登记号

• MDL号: MFCD06245484
• PubChem SID: 162038562
• PubChem CID: 2771806

理论计算性质

• Acid pKa: 8.490225
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.223021
• LogD (pH = 7.4): 3.1903996
• Log P: 3.2234604
• 摩尔折射率: 72.8626 cm^3
• 极化性: 30.085241 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant