methyl 4-iodo-1-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 293071
• 分子式: C13H13IN2O3
• 平均质量: 372.15839
• 单一同位素质量: 371.99709029
• SMILES: O=C(c1nn(Cc2ccc(OC)cc2)cc1I)OC
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c(c1)I)C(=O)OC
• InChI: InChI=1S/C13H13IN2O3/c1-18-10-5-3-9(4-6-10)7-16-8-11(14)12(15-16)13(17)19-2/h3-6,8H,7H2,1-2H3
• InChIKey: MOCHUYKRYHHGSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-iodo-1-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
• 别名: Methyl 4-iodo-1-(4-methoxybenzyl)-1H-pyrazole-3-carboxylate

登记号

• CAS号: 1260656-58-3
• MDL号: MFCD15071116
• PubChem SID: 180678602
• PubChem CID: 66668662

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0861795
• LogD (pH = 7.4): 3.0861795
• Log P: 3.0861795
• 摩尔折射率: 91.053 cm^3
• 极化性: 30.699207 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 97%