4-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)morpholine-2-carboxylic acid

• ChemBase ID: 693794
• Molecular Formular: C15H16N4O4
• Molecular Mass: 316.31194
• Monoisotopic Mass: 316.11715501
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C15H16N4O4/c16-13-11(9-4-2-1-3-5-9)12(17-18-13)14(20)19-6-7-23-10(8-19)15(21)22/h1-5,10H,6-8H2,(H,21,22)(H3,16,17,18)
• InChIKey: CVUGGNMEHQCCRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)morpholine-2-carboxylic acid
• Synonyms: 4-[(5-amino-4-phenyl-1H-pyrazol-3-yl)carbonyl]-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.555475
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6049238
• LogD (pH = 7.4): -3.0200794
• Log P: 0.3403021
• Molar Refractivity: 82.2395 cm^3
• Polarizability: 31.789818 Å^3
• Polar Surface Area: 121.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.16
• LOG S: -1.83
• Polar Surface Area: 121.54 Å^2
• Rotatable Bonds: 3