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

• ChemBase编号: 835901
• 分子式: C26H23N5O3S
• 平均质量: 485.55752
• 单一同位素质量: 485.15216062
• SMILES: c12c(nc(s1)NC(=O)Cc1ccccc1)CC(C(=O)NCc1cc(n3nccc3)ccc1)CC2=O
• Canonical SMILES: O=C(Nc1sc2c(n1)CC(CC2=O)C(=O)NCc1cccc(c1)n1cccn1)Cc1ccccc1
• InChI: InChI=1S/C26H23N5O3S/c32-22-15-19(25(34)27-16-18-8-4-9-20(12-18)31-11-5-10-28-31)14-21-24(22)35-26(29-21)30-23(33)13-17-6-2-1-3-7-17/h1-12,19H,13-16H2,(H,27,34)(H,29,30,33)
• InChIKey: PUMXSTFYGPYMRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.62445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1522822
• LogD (pH = 7.4): 3.1520958
• Log P: 3.1523426
• 摩尔折射率: 133.8867 cm^3
• 极化性: 50.86484 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.91
• LOG S: -6.44
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 7