1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]azetidine-2-carboxylic acid

• ChemBase ID: 566099
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: c1(C(=O)N2C(CC2)C(=O)O)cn(nc1)C(C)C
• Canonical SMILES: OC(=O)C1CCN1C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C11H15N3O3/c1-7(2)14-6-8(5-12-14)10(15)13-4-3-9(13)11(16)17/h5-7,9H,3-4H2,1-2H3,(H,16,17)
• InChIKey: ULUPIZSDWQFUML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]azetidine-2-carboxylic acid
• IUPAC Traditional name: 1-(1-isopropylpyrazole-4-carbonyl)azetidine-2-carboxylic acid
• Synonyms: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-2-azetidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4589565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9827389
• LogD (pH = 7.4): -3.337105
• Log P: 0.05085567
• Molar Refractivity: 71.7269 cm^3
• Polarizability: 22.680037 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.08
• LOG S: -1.32
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3