ethyl 1-(4-methoxyphenyl)-5-[({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)methyl]-1H-pyrazole-4-carboxylate

• ChemBase编号: 741683
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)CNCC1(N2CCOCC2)CCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCC1(CCCC1)N1CCOCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H34N4O4/c1-3-32-23(29)21-16-26-28(19-6-8-20(30-2)9-7-19)22(21)17-25-18-24(10-4-5-11-24)27-12-14-31-15-13-27/h6-9,16,25H,3-5,10-15,17-18H2,1-2H3
• InChIKey: FBQXARPMPFURKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-methoxyphenyl)-5-[({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)methyl]-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(4-methoxyphenyl)-5-[({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)methyl]pyrazole-4-carboxylate
• 别名: ethyl 1-(4-methoxyphenyl)-5-[({[1-(4-morpholinyl)cyclopentyl]methyl}amino)methyl]-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13171849
• LogD (pH = 7.4): 2.0492408
• Log P: 2.8186426
• 摩尔折射率: 124.1787 cm^3
• 极化性: 48.731365 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.33
• LOG S: -2.5
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7