methyl 1-methyl-4-[3-(1H-pyrazol-1-yl)phenyl]-1H-pyrazole-5-carboxylate

• ChemBase编号: 363061
• 分子式: C15H14N4O2
• 平均质量: 282.29726
• 单一同位素质量: 282.11167571
• SMILES: c1(c(cnn1C)c1cc(n2nccc2)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)ncc1c1cccc(c1)n1cccn1
• InChI: InChI=1S/C15H14N4O2/c1-18-14(15(20)21-2)13(10-17-18)11-5-3-6-12(9-11)19-8-4-7-16-19/h3-10H,1-2H3
• InChIKey: UZODKVYZFBCRPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-4-[3-(1H-pyrazol-1-yl)phenyl]-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 2-methyl-4-[3-(pyrazol-1-yl)phenyl]pyrazole-3-carboxylate
• 别名: methyl 1-methyl-4-[3-(1H-pyrazol-1-yl)phenyl]-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): 2.057568
• LogD (pH = 7.4): 2.057627
• Log P: 2.057628
• 摩尔折射率: 90.3621 cm^3
• 极化性: 31.359882 Å^3
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.54
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 4