methyl 1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-2,5-dihydro-1H-pyrrole-2-carboxylate

• ChemBase编号: 359861
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(C(=O)N2C(C(=O)OC)C=CC2)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: COC(=O)C1C=CCN1C(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C17H17N3O4/c1-23-17(22)15-8-5-9-20(15)16(21)14-10-12(18-19-14)11-24-13-6-3-2-4-7-13/h2-8,10,15H,9,11H2,1H3,(H,18,19)
• InChIKey: CWJXNOXCEHGRFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-2,5-dihydro-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-2,5-dihydropyrrole-2-carboxylate
• 别名: methyl 1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}-2,5-dihydro-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.0580225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.639587
• LogD (pH = 7.4): 1.6386698
• Log P: 1.6395999
• 摩尔折射率: 88.1471 cm^3
• 极化性: 32.978394 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.76
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6