4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxylic acid

• ChemBase ID: 671254
• Molecular Formular: C14H16N4O4
• Molecular Mass: 304.30124
• Monoisotopic Mass: 304.11715501
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C14H16N4O4/c1-17-4-2-3-11(17)9-7-10(16-15-9)13(19)18-5-6-22-12(8-18)14(20)21/h2-4,7,12H,5-6,8H2,1H3,(H,15,16)(H,20,21)
• InChIKey: CWJKDADCUOGARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]morpholine-2-carboxylic acid
• Synonyms: 4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3299375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9328841
• LogD (pH = 7.4): -3.2013235
• Log P: 0.22349949
• Molar Refractivity: 77.6963 cm^3
• Polarizability: 30.135506 Å^3
• Polar Surface Area: 100.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.45
• LOG S: -1.49
• Polar Surface Area: 100.45 Å^2
• Rotatable Bonds: 3