4-[3-(1H-pyrazol-1-ylmethyl)benzamido]oxane-4-carboxylic acid

• ChemBase ID: 697632
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: C1(NC(=O)c2cc(Cn3nccc3)ccc2)(C(=O)O)CCOCC1
• Canonical SMILES: OC(=O)C1(CCOCC1)NC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H19N3O4/c21-15(19-17(16(22)23)5-9-24-10-6-17)14-4-1-3-13(11-14)12-20-8-2-7-18-20/h1-4,7-8,11H,5-6,9-10,12H2,(H,19,21)(H,22,23)
• InChIKey: LEWSSCZZTKULCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-pyrazol-1-ylmethyl)benzamido]oxane-4-carboxylic acid
• IUPAC Traditional name: 4-[3-(pyrazol-1-ylmethyl)benzamido]oxane-4-carboxylic acid
• Synonyms: 4-{[3-(1H-pyrazol-1-ylmethyl)benzoyl]amino}tetrahydro-2H-pyran-4-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.16
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 0.29

JChem

• Molar Refractivity: 98.149 cm^3
• Polarizability: 32.909763 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.453355
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1854305
• LogD (pH = 7.4): -2.5261483
• Log P: 0.69262356