ethyl 1-[5-(phenoxymethyl)-1H-pyrazole-3-amido]cyclobutane-1-carboxylate

• ChemBase编号: 389025
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC1(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1(CCC1)NC(=O)c1cc([nH]n1)COc1ccccc1
• InChI: InChI=1S/C18H21N3O4/c1-2-24-17(23)18(9-6-10-18)19-16(22)15-11-13(20-21-15)12-25-14-7-4-3-5-8-14/h3-5,7-8,11H,2,6,9-10,12H2,1H3,(H,19,22)(H,20,21)
• InChIKey: AZRCHOGKZPOKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-(phenoxymethyl)-1H-pyrazole-3-amido]cyclobutane-1-carboxylate
• IUPAC传统名: ethyl 1-[5-(phenoxymethyl)-1H-pyrazole-3-amido]cyclobutane-1-carboxylate
• 别名: ethyl 1-({[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}amino)cyclobutanecarboxylate

理论计算性质

JChem

• Acid pKa: 9.095284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3432562
• LogD (pH = 7.4): 2.3349066
• Log P: 2.3433652
• 摩尔折射率: 91.7561 cm^3
• 极化性: 35.058216 Å^3
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.59
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 8