ethyl 5-({[1-(furan-2-yl)ethyl]amino}methyl)-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 675639
• 分子式: C22H22N4O3S
• 平均质量: 422.50008
• 单一同位素质量: 422.14126158
• SMILES: n1(c(c(cn1)C(=O)OCC)CNC(c1occc1)C)c1nc(cs1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNC(c1ccco1)C)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H22N4O3S/c1-3-28-21(27)17-12-24-26(19(17)13-23-15(2)20-10-7-11-29-20)22-25-18(14-30-22)16-8-5-4-6-9-16/h4-12,14-15,23H,3,13H2,1-2H3
• InChIKey: DQTIAQGUPGNURV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[1-(furan-2-yl)ethyl]amino}methyl)-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-({[1-(furan-2-yl)ethyl]amino}methyl)-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-({[1-(2-furyl)ethyl]amino}methyl)-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7111063
• LogD (pH = 7.4): 4.449524
• Log P: 4.4751124
• 摩尔折射率: 115.1873 cm^3
• 极化性: 45.241684 Å^3
• 极化表面积: 82.18 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: 3.98
• LOG S: -5.04
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7