3-{4-[2-(morpholin-3-yl)acetamido]phenyl}-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 589619
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c1(cc(n[nH]1)c1ccc(NC(=O)CC2NCCOC2)cc1)C(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)c1cc([nH]n1)C(=O)O)CC1NCCOC1
• InChI: InChI=1S/C16H18N4O4/c21-15(7-12-9-24-6-5-17-12)18-11-3-1-10(2-4-11)13-8-14(16(22)23)20-19-13/h1-4,8,12,17H,5-7,9H2,(H,18,21)(H,19,20)(H,22,23)
• InChIKey: KOEYXYOXCVRDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(morpholin-3-yl)acetamido]phenyl}-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-{4-[2-(morpholin-3-yl)acetamido]phenyl}-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-{4-[(3-morpholinylacetyl)amino]phenyl}-1H-pyrazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4910648
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7589242
• LogD (pH = 7.4): -1.8933246
• Log P: -1.761106
• Molar Refractivity: 88.0847 cm^3
• Polarizability: 34.174957 Å^3
• Polar Surface Area: 116.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.05
• LOG S: -2.88
• Polar Surface Area: 116.34 Å^2
• Rotatable Bonds: 5