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

• ChemBase编号: 642472
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: n1(c2nc(cs2)c2ccccc2)c(c(cn1)C(=O)OCC)CNCCOC
• Canonical SMILES: COCCNCc1c(cnn1c1scc(n1)c1ccccc1)C(=O)OCC
• InChI: InChI=1S/C19H22N4O3S/c1-3-26-18(24)15-11-21-23(17(15)12-20-9-10-25-2)19-22-16(13-27-19)14-7-5-4-6-8-14/h4-8,11,13,20H,3,9-10,12H2,1-2H3
• InChIKey: XLPVVKZFXIEHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(2-methoxyethyl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[(2-methoxyethyl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[(2-methoxyethyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4636536
• LogD (pH = 7.4): 2.9860272
• Log P: 3.2268422
• 摩尔折射率: 104.8085 cm^3
• 极化性: 41.32185 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.13
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7