ethyl 2-(2-{2-[4-(3-phenoxypropanamido)-1H-pyrazol-1-yl]acetamido}ethyl)-1,3-thiazole-4-carboxylate

• ChemBase编号: 639813
• 分子式: C22H25N5O5S
• 平均质量: 471.5294
• 单一同位素质量: 471.15763993
• SMILES: c1(nc(sc1)CCNC(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C22H25N5O5S/c1-2-31-22(30)18-15-33-21(26-18)8-10-23-20(29)14-27-13-16(12-24-27)25-19(28)9-11-32-17-6-4-3-5-7-17/h3-7,12-13,15H,2,8-11,14H2,1H3,(H,23,29)(H,25,28)
• InChIKey: RCEBJLORGTWWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-{2-[4-(3-phenoxypropanamido)-1H-pyrazol-1-yl]acetamido}ethyl)-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-(2-{2-[4-(3-phenoxypropanamido)pyrazol-1-yl]acetamido}ethyl)-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-{2-[({4-[(3-phenoxypropanoyl)amino]-1H-pyrazol-1-yl}acetyl)amino]ethyl}-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 11.770268
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5270118
• LogD (pH = 7.4): 1.5270119
• Log P: 1.5270296
• 摩尔折射率: 133.5387 cm^3
• 极化性: 46.472897 Å^3
• 极化表面积: 124.44 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.37
• LOG S: -5.77
• 极化表面积: 124.44 Å^2
• 可自由旋转的化学键: 11