2-[4-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)morpholin-3-yl]acetic acid

• ChemBase编号: 701932
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C16H17N3O5/c20-14-9-13(17-19(14)11-4-2-1-3-5-11)16(23)18-6-7-24-10-12(18)8-15(21)22/h1-5,9,12,17H,6-8,10H2,(H,21,22)
• InChIKey: UOOPMWJRUMKQNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.815148
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3031375
• LogD (pH = 7.4): -4.5397367
• Log P: -0.10089627
• 摩尔折射率: 94.7655 cm^3
• 极化性: 31.905235 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.4
• 极化表面积: 104.63 Å^2
• 可自由旋转的化学键: 4