ethyl 1-(1-ethyl-5-methyl-1H-pyrazole-4-amido)cyclobutane-1-carboxylate

• ChemBase编号: 730011
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(C(=O)NC2(C(=O)OCC)CCC2)c(n(nc1)CC)C
• Canonical SMILES: CCOC(=O)C1(CCC1)NC(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C14H21N3O3/c1-4-17-10(3)11(9-15-17)12(18)16-14(7-6-8-14)13(19)20-5-2/h9H,4-8H2,1-3H3,(H,16,18)
• InChIKey: NLRIJIVFGPCNAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-ethyl-5-methyl-1H-pyrazole-4-amido)cyclobutane-1-carboxylate
• IUPAC传统名: ethyl 1-(1-ethyl-5-methylpyrazole-4-amido)cyclobutane-1-carboxylate
• 别名: ethyl 1-{[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]amino}cyclobutanecarboxylate

理论计算性质

JChem

• Acid pKa: 13.911919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1507127
• LogD (pH = 7.4): 1.1507565
• Log P: 1.1507572
• 摩尔折射率: 86.2891 cm^3
• 极化性: 28.325726 Å^3
• 极化表面积: 73.22 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.38
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6