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

• ChemBase编号: 777204
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: n1(c(c(cn1)C(=O)OCC)CNC(CO)C)c1nc(cs1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNC(CO)C)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N4O3S/c1-3-26-18(25)15-9-21-23(17(15)10-20-13(2)11-24)19-22-16(12-27-19)14-7-5-4-6-8-14/h4-9,12-13,20,24H,3,10-11H2,1-2H3
• InChIKey: MRYMFZILWUJVIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.128726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1117555
• LogD (pH = 7.4): 2.6982276
• Log P: 3.0002906
• 摩尔折射率: 104.4761 cm^3
• 极化性: 41.24987 Å^3
• 极化表面积: 89.27 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: 2
• Log P: 3.05
• LOG S: -3.86
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7