ethyl 5-[(3-hydroxypiperidin-1-yl)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 851970
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: c1(n(c2nc(cs2)c2ccccc2)ncc1C(=O)OCC)CN1CC(O)CCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCCC(C1)O)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H24N4O3S/c1-2-28-20(27)17-11-22-25(19(17)13-24-10-6-9-16(26)12-24)21-23-18(14-29-21)15-7-4-3-5-8-15/h3-5,7-8,11,14,16,26H,2,6,9-10,12-13H2,1H3
• InChIKey: DBRDHNFCMWVUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(3-hydroxypiperidin-1-yl)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-[(3-hydroxypiperidin-1-yl)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-[(3-hydroxy-1-piperidinyl)methyl]-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.885773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5327277
• LogD (pH = 7.4): 3.395896
• Log P: 3.4323282
• 摩尔折射率: 112.5632 cm^3
• 极化性: 44.203648 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.36
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5