ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]-1H-pyrazole-4-carboxylate

• ChemBase编号: 334706
• 分子式: C26H36N4O5
• 平均质量: 484.58784
• 单一同位素质量: 484.26857027
• SMILES: c1(c(n(nc1)c1cc2c(OCCO2)cc1)CNCC1(N2CCOCC2)CCCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCC1(CCCCC1)N1CCOCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H36N4O5/c1-2-33-25(31)21-17-28-30(20-6-7-23-24(16-20)35-15-14-34-23)22(21)18-27-19-26(8-4-3-5-9-26)29-10-12-32-13-11-29/h6-7,16-17,27H,2-5,8-15,18-19H2,1H3
• InChIKey: FSPNFAHZHRZYOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]pyrazole-4-carboxylate
• 别名: ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[({[1-(4-morpholinyl)cyclohexyl]methyl}amino)methyl]-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.14747998
• LogD (pH = 7.4): 2.1313906
• Log P: 2.934015
• 摩尔折射率: 133.2739 cm^3
• 极化性: 52.372128 Å^3
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 4.8
• LOG S: -2.71
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 7