N-methyl-2-[4-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 599048
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C(CC(=O)NC)COCC1
• Canonical SMILES: CNC(=O)CC1COCCN1C(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C17H20N4O4/c1-18-15(22)9-13-11-25-8-7-20(13)17(24)14-10-16(23)21(19-14)12-5-3-2-4-6-12/h2-6,10,13,19H,7-9,11H2,1H3,(H,18,22)
• InChIKey: DYUUXYMHINOLKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-methyl-2-[4-(5-oxo-1-phenyl-2H-pyrazole-3-carbonyl)morpholin-3-yl]acetamide
• 别名: N-methyl-2-{4-[(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 5.0005717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2281258
• LogD (pH = 7.4): -1.882314
• Log P: -0.6841628
• 摩尔折射率: 101.4844 cm^3
• 极化性: 34.395866 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.83
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 4