2-(3-{[5-(4-methylphenyl)-1H-pyrazol-3-yl]formamido}propanamido)acetic acid

• ChemBase ID: 424930
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NCCC(=O)NCC(=O)O
• Canonical SMILES: O=C(c1cc([nH]n1)c1ccc(cc1)C)NCCC(=O)NCC(=O)O
• InChI: InChI=1S/C16H18N4O4/c1-10-2-4-11(5-3-10)12-8-13(20-19-12)16(24)17-7-6-14(21)18-9-15(22)23/h2-5,8H,6-7,9H2,1H3,(H,17,24)(H,18,21)(H,19,20)(H,22,23)
• InChIKey: JFUMEIAIASCRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[5-(4-methylphenyl)-1H-pyrazol-3-yl]formamido}propanamido)acetic acid
• IUPAC Traditional name: (3-{[5-(4-methylphenyl)-1H-pyrazol-3-yl]formamido}propanamido)acetic acid
• Synonyms: N-{[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbonyl}-beta-alanylglycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1555264
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.8918957
• LogD (pH = 7.4): -3.033481
• Log P: 0.42795718
• Molar Refractivity: 86.9909 cm^3
• Polarizability: 33.645493 Å^3
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.52
• LOG S: -2.48
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 7