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

• ChemBase编号: 78520
• 分子式: C15H12N2O2
• 平均质量: 252.26798
• 单一同位素质量: 252.08987763
• SMILES: n1c(cc([nH]1)c1cc2ccccc2cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(c1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H12N2O2/c1-19-15(18)14-9-13(16-17-14)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,16,17)
• InChIKey: YMLFDDSDTZENHS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 164295-93-6
• MDL号: MFCD13704664; MFCD06245485
• PubChem SID: 162043286
• PubChem CID: 2771808

理论计算性质

• Acid pKa: 8.557266
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2230816
• LogD (pH = 7.4): 3.1949694
• Log P: 3.2234604
• 摩尔折射率: 72.8626 cm^3
• 极化性: 30.082075 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

理化性质

• 分配系数: 3.621

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%

详细说明

InterBioScreen - BB_SC-8314

Isomers (1:1)