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

• ChemBase编号: 504068
• 分子式: C20H21N5O4S
• 平均质量: 427.47684
• 单一同位素质量: 427.13142518
• SMILES: c1(nc(sc1)CCNC(=O)c1ccc(n2ncc(c2)NC(=O)C)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)c1ccc(cc1)n1ncc(c1)NC(=O)C
• InChI: InChI=1S/C20H21N5O4S/c1-3-29-20(28)17-12-30-18(24-17)8-9-21-19(27)14-4-6-16(7-5-14)25-11-15(10-22-25)23-13(2)26/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,27)(H,23,26)
• InChIKey: JJATZIGPFMQMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-{[4-(4-acetamido-1H-pyrazol-1-yl)phenyl]formamido}ethyl)-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-(2-{[4-(4-acetamidopyrazol-1-yl)phenyl]formamido}ethyl)-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-[2-({4-[4-(acetylamino)-1H-pyrazol-1-yl]benzoyl}amino)ethyl]-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 11.885963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6106615
• LogD (pH = 7.4): 1.6106578
• Log P: 1.6106714
• 摩尔折射率: 113.5071 cm^3
• 极化性: 42.53122 Å^3
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.25
• LOG S: -6.47
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 7