methyl 1-ethyl-4-(4-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylate

• ChemBase编号: 847424
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: c1(c(n(nc1)CC)C(=O)OC)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)c1cnn(c1C(=O)OC)CC
• InChI: InChI=1S/C15H18N2O3/c1-5-17-14(15(18)20-4)13(9-16-17)12-7-6-11(19-3)8-10(12)2/h6-9H,5H2,1-4H3
• InChIKey: QLJZNYIDZGOMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethyl-4-(4-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 2-ethyl-4-(4-methoxy-2-methylphenyl)pyrazole-3-carboxylate
• 别名: methyl 1-ethyl-4-(4-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6843648
• LogD (pH = 7.4): 2.6843674
• Log P: 2.6843674
• 摩尔折射率: 88.2534 cm^3
• 极化性: 30.399626 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.26
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 5