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

• ChemBase编号: 320937
• 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)c1ccc(n2ncc(c2)NC(=O)C2COCC2)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOC1
• InChI: InChI=1S/C23H25N5O5S/c1-2-33-23(31)19-14-34-20(27-19)7-9-24-21(29)15-3-5-18(6-4-15)28-12-17(11-25-28)26-22(30)16-8-10-32-13-16/h3-6,11-12,14,16H,2,7-10,13H2,1H3,(H,24,29)(H,26,30)
• InChIKey: NRNPLDPOCLLWQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.637279
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.743006
• LogD (pH = 7.4): 1.7429919
• Log P: 1.743016
• 摩尔折射率: 127.5028 cm^3
• 极化性: 48.039032 Å^3
• 极化表面积: 124.44 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: 2
• Log P: 1.21
• LOG S: -6.64
• 极化表面积: 124.44 Å^2
• 可自由旋转的化学键: 8