ethyl 1-(3-fluorophenyl)-5-[({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)methyl]-1H-pyrazole-4-carboxylate

• ChemBase编号: 346287
• 分子式: C23H31FN4O3
• 平均质量: 430.5156432
• 单一同位素质量: 430.23801909
• SMILES: c1(c(n(nc1)c1cc(F)ccc1)CNCC1(N2CCOCC2)CCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCC1(CCCC1)N1CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C23H31FN4O3/c1-2-31-22(29)20-15-26-28(19-7-5-6-18(24)14-19)21(20)16-25-17-23(8-3-4-9-23)27-10-12-30-13-11-27/h5-7,14-15,25H,2-4,8-13,16-17H2,1H3
• InChIKey: XJUMIHCHSNARKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-fluorophenyl)-5-[({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)methyl]-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(3-fluorophenyl)-5-[({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)methyl]pyrazole-4-carboxylate
• 别名: ethyl 1-(3-fluorophenyl)-5-[({[1-(4-morpholinyl)cyclopentyl]methyl}amino)methyl]-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43216306
• LogD (pH = 7.4): 2.3496702
• Log P: 3.1190157
• 摩尔折射率: 117.9319 cm^3
• 极化性: 45.88138 Å^3
• 极化表面积: 68.62 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: 7
• 质子供体: 1
• Log P: 4.36
• LOG S: -3.4
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7