N-(3-fluorophenyl)-2-{4-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]morpholin-3-yl}acetamide

• ChemBase编号: 601776
• 分子式: C18H21FN4O4
• 平均质量: 376.3821432
• 单一同位素质量: 376.15468339
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1C(CC(=O)Nc2cc(F)ccc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Cc1c(C)[nH][nH]c1=O)Nc1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O4/c1-11-15(18(26)22-21-11)9-17(25)23-5-6-27-10-14(23)8-16(24)20-13-4-2-3-12(19)7-13/h2-4,7,14H,5-6,8-10H2,1H3,(H,20,24)(H2,21,22,26)
• InChIKey: DPGNCWYQVWUMBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9187613
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3127573
• LogD (pH = 7.4): -0.41831982
• Log P: -0.31120336
• 摩尔折射率: 107.7222 cm^3
• 极化性: 35.9779 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.5
• 极化表面积: 107.29 Å^2
• 可自由旋转的化学键: 5