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

• ChemBase编号: 601391
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(n(c2nc(cs2)c2ccccc2)ncc1C(=O)OCC)CN(CCO)CC
• Canonical SMILES: OCCN(Cc1c(cnn1c1scc(n1)c1ccccc1)C(=O)OCC)CC
• InChI: InChI=1S/C20H24N4O3S/c1-3-23(10-11-25)13-18-16(19(26)27-4-2)12-21-24(18)20-22-17(14-28-20)15-8-6-5-7-9-15/h5-9,12,14,25H,3-4,10-11,13H2,1-2H3
• InChIKey: LHKGSHHKJIPZEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.993654
• LogD (pH = 7.4): 3.22384
• Log P: 3.3235714
• 摩尔折射率: 110.1006 cm^3
• 极化性: 43.089577 Å^3
• 极化表面积: 80.48 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: 3.81
• LOG S: -3.54
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7