7-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-(thiophene-3-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 500163
• 分子式: C23H19N5O3S2
• 平均质量: 477.55866
• 单一同位素质量: 477.09293149
• SMILES: c12c(nc(s1)NC(=O)c1cscc1)CC(C(=O)NCc1cc(n3nccc3)ccc1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cscc1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H19N5O3S2/c29-19-11-16(10-18-20(19)33-23(26-18)27-22(31)15-5-8-32-13-15)21(30)24-12-14-3-1-4-17(9-14)28-7-2-6-25-28/h1-9,13,16H,10-12H2,(H,24,30)(H,26,27,31)
• InChIKey: DKNFJCHMVAHACG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-(thiophene-3-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 7-oxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}-2-(thiophene-3-amido)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 7-oxo-N-[3-(1H-pyrazol-1-yl)benzyl]-2-[(3-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.801993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.95256
• LogD (pH = 7.4): 2.9524548
• Log P: 2.952619
• 摩尔折射率: 126.9411 cm^3
• 极化性: 47.716377 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.56
• LOG S: -6.07
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 6