2-(2H-1,3-benzodioxol-5-ylformamido)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 651530
• Molecular Formular: C15H15N3O5
• Molecular Mass: 317.2967
• Monoisotopic Mass: 317.1011706
• SMILES: c1(C(NC(=O)c2cc3c(OCO3)cc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C15H15N3O5/c1-7-12(8(2)18-17-7)13(15(20)21)16-14(19)9-3-4-10-11(5-9)23-6-22-10/h3-5,13H,6H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)
• InChIKey: NBJSLKRRXQZBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-ylformamido)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylformamido)(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• Synonyms: [(1,3-benzodioxol-5-ylcarbonyl)amino](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7275026
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7873392
• LogD (pH = 7.4): -2.7595878
• Log P: -0.062738694
• Molar Refractivity: 79.6711 cm^3
• Polarizability: 29.888113 Å^3
• Polar Surface Area: 113.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.58
• LOG S: -2.01
• Polar Surface Area: 113.54 Å^2
• Rotatable Bonds: 4