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

• ChemBase ID: 843630
• Molecular Formular: C13H20N4O4
• Molecular Mass: 296.3223
• Monoisotopic Mass: 296.14845514
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCC(=O)NCC(=O)O
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCCC(=O)NCC(=O)O)C
• InChI: InChI=1S/C13H20N4O4/c1-8(2)9-6-10(17(3)16-9)13(21)14-5-4-11(18)15-7-12(19)20/h6,8H,4-5,7H2,1-3H3,(H,14,21)(H,15,18)(H,19,20)
• InChIKey: UWKNYNIIRVRYKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2762773
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.843467
• LogD (pH = 7.4): -4.054791
• Log P: -0.8384181
• Molar Refractivity: 86.1944 cm^3
• Polarizability: 28.264477 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.37
• LOG S: -1.5
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 7