2-(4-{[(2-ethylphenyl)carbamoyl]formamido}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 706026
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: n1(nc(c(c1C)NC(=O)C(=O)Nc1c(CC)cccc1)C)CC(=O)O
• Canonical SMILES: CCc1ccccc1NC(=O)C(=O)Nc1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-4-12-7-5-6-8-13(12)18-16(24)17(25)19-15-10(2)20-21(11(15)3)9-14(22)23/h5-8H,4,9H2,1-3H3,(H,18,24)(H,19,25)(H,22,23)
• InChIKey: JVRNQHGFHHNZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(2-ethylphenyl)carbamoyl]formamido}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (4-{[(2-ethylphenyl)carbamoyl]formamido}-3,5-dimethylpyrazol-1-yl)acetic acid
• Synonyms: (4-{[[(2-ethylphenyl)amino](oxo)acetyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4937844
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.32776123
• LogD (pH = 7.4): -1.614513
• Log P: 1.456663
• Molar Refractivity: 105.3646 cm^3
• Polarizability: 34.209633 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.76
• LOG S: -2.36
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 6