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

• ChemBase ID: 704039
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1(C(NC(=O)c2c3c(ccc2)cccc3)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C18H17N3O3/c1-10-15(11(2)21-20-10)16(18(23)24)19-17(22)14-9-5-7-12-6-3-4-8-13(12)14/h3-9,16H,1-2H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: HSTMVZMDYCVCGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(naphthalen-1-ylformamido)acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)(naphthalen-1-ylformamido)acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl)(1-naphthoylamino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8164074
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2440671
• LogD (pH = 7.4): -1.2355275
• Log P: 1.5558612
• Molar Refractivity: 90.3544 cm^3
• Polarizability: 34.778305 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.97
• LOG S: -3.24
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4