1-(3-propyl-1H-pyrazole-5-carbonyl)azetidine-3-carboxylic acid

• ChemBase ID: 443975
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: c1(C(=O)N2CC(C2)C(=O)O)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)N1CC(C1)C(=O)O
• InChI: InChI=1S/C11H15N3O3/c1-2-3-8-4-9(13-12-8)10(15)14-5-7(6-14)11(16)17/h4,7H,2-3,5-6H2,1H3,(H,12,13)(H,16,17)
• InChIKey: ROCASLMBJZPVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-propyl-1H-pyrazole-5-carbonyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-propyl-2H-pyrazole-3-carbonyl)azetidine-3-carboxylic acid
• Synonyms: 1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]azetidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.579373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6680272
• LogD (pH = 7.4): -3.0912256
• Log P: 0.117107876
• Molar Refractivity: 61.186 cm^3
• Polarizability: 22.682035 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -1.8
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4