5-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}pentanoic acid

• ChemBase ID: 619425
• Molecular Formular: C14H23N3O3
• Molecular Mass: 281.35072
• Monoisotopic Mass: 281.17394161
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCCCC(=O)O
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCCCC(=O)O)C)C
• InChI: InChI=1S/C14H23N3O3/c1-10(2)8-11-9-12(17(3)16-11)14(20)15-7-5-4-6-13(18)19/h9-10H,4-8H2,1-3H3,(H,15,20)(H,18,19)
• InChIKey: DNUQDZZQIUMQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}pentanoic acid
• IUPAC Traditional name: 5-{[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}pentanoic acid
• Synonyms: 5-{[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}pentanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7186766
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38623032
• LogD (pH = 7.4): -1.8959713
• Log P: 1.2962457
• Molar Refractivity: 87.322 cm^3
• Polarizability: 28.795998 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -1.94
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8