4-oxo-N-{1-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}-4-phenylbutanamide

• ChemBase编号: 538998
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)N1CCSCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCSCC1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C19H22N4O3S/c24-17(15-4-2-1-3-5-15)6-7-18(25)21-16-12-20-23(13-16)14-19(26)22-8-10-27-11-9-22/h1-5,12-13H,6-11,14H2,(H,21,25)
• InChIKey: NIEWUDUDHHMCGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-{1-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-1H-pyrazol-4-yl}-4-phenylbutanamide
• IUPAC传统名: 4-oxo-N-{1-[2-oxo-2-(thiomorpholin-4-yl)ethyl]pyrazol-4-yl}-4-phenylbutanamide
• 别名: 4-oxo-N-{1-[2-oxo-2-(4-thiomorpholinyl)ethyl]-1H-pyrazol-4-yl}-4-phenylbutanamide

理论计算性质

JChem

• 摩尔折射率: 117.5951 cm^3
• 极化性: 39.96627 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.818238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6974523
• LogD (pH = 7.4): 0.6974537
• Log P: 0.69746965

Provided by Chembridge

• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.96