3-(4-{[3-(2-methylpropyl)morpholin-4-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 506469
• Molecular Formular: C15H25N3O3
• Molecular Mass: 295.3773
• Monoisotopic Mass: 295.18959168
• SMILES: c1(cn(nc1)CCC(=O)O)CN1C(CC(C)C)COCC1
• Canonical SMILES: CC(CC1COCCN1Cc1cnn(c1)CCC(=O)O)C
• InChI: InChI=1S/C15H25N3O3/c1-12(2)7-14-11-21-6-5-17(14)9-13-8-16-18(10-13)4-3-15(19)20/h8,10,12,14H,3-7,9,11H2,1-2H3,(H,19,20)
• InChIKey: QODCKKUZQIUBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[3-(2-methylpropyl)morpholin-4-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-{[3-(2-methylpropyl)morpholin-4-yl]methyl}pyrazol-1-yl)propanoic acid
• Synonyms: 3-{4-[(3-isobutylmorpholin-4-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5890973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1719971
• LogD (pH = 7.4): -1.5162678
• Log P: -1.1756681
• Molar Refractivity: 91.455 cm^3
• Polarizability: 31.254986 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -4.13
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7