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

• ChemBase编号: 533175
• 分子式: C20H24N4O4S
• 平均质量: 416.49396
• 单一同位素质量: 416.15182627
• SMILES: c1(n(c2nc(cs2)c2ccc(cc2)OC)ncc1C(=O)OCC)CN(CCO)C
• Canonical SMILES: OCCN(Cc1c(cnn1c1scc(n1)c1ccc(cc1)OC)C(=O)OCC)C
• InChI: InChI=1S/C20H24N4O4S/c1-4-28-19(26)16-11-21-24(18(16)12-23(2)9-10-25)20-22-17(13-29-20)14-5-7-15(27-3)8-6-14/h5-8,11,13,25H,4,9-10,12H2,1-3H3
• InChIKey: HOJIOEABCHETMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593102
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7300329
• LogD (pH = 7.4): 2.7526016
• Log P: 2.8090923
• 摩尔折射率: 111.8152 cm^3
• 极化性: 43.775944 Å^3
• 极化表面积: 89.71 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: 8
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.29
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 7