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

• ChemBase编号: 509296
• 分子式: C23H25N5O5S
• 平均质量: 483.5401
• 单一同位素质量: 483.15763993
• SMILES: c1(nc(sc1)CCNC(=O)Cn1ncc(c1)NC(=O)CCC(=O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)Cn1ncc(c1)NC(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C23H25N5O5S/c1-2-33-23(32)18-15-34-22(27-18)10-11-24-21(31)14-28-13-17(12-25-28)26-20(30)9-8-19(29)16-6-4-3-5-7-16/h3-7,12-13,15H,2,8-11,14H2,1H3,(H,24,31)(H,26,30)
• InChIKey: VMVVOCKUGBIFDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.816861
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3521972
• LogD (pH = 7.4): 1.3521991
• Log P: 1.3522152
• 摩尔折射率: 137.5876 cm^3
• 极化性: 47.687813 Å^3
• 极化表面积: 132.28 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: 1.01
• LOG S: -5.82
• 极化表面积: 132.28 Å^2
• 可自由旋转的化学键: 11