3-(2-{[1-(propan-2-yl)-1H-pyrazol-4-yl]formamido}acetamido)propanoic acid

• ChemBase ID: 650364
• Molecular Formular: C12H18N4O4
• Molecular Mass: 282.29572
• Monoisotopic Mass: 282.13280508
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CNC(=O)c1cnn(c1)C(C)C)NCCC(=O)O
• InChI: InChI=1S/C12H18N4O4/c1-8(2)16-7-9(5-15-16)12(20)14-6-10(17)13-4-3-11(18)19/h5,7-8H,3-4,6H2,1-2H3,(H,13,17)(H,14,20)(H,18,19)
• InChIKey: WPUJBBNOPPUVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[1-(propan-2-yl)-1H-pyrazol-4-yl]formamido}acetamido)propanoic acid
• IUPAC Traditional name: 3-{2-[(1-isopropylpyrazol-4-yl)formamido]acetamido}propanoic acid
• Synonyms: N-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]glycyl-beta-alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.623074
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0167334
• LogD (pH = 7.4): -4.4771256
• Log P: -1.141482
• Molar Refractivity: 81.6914 cm^3
• Polarizability: 26.518394 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: -0.9
• LOG S: -1.8
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 7