3-cyclopropyl-N-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 483577
• Molecular Formular: C12H12N4O
• Molecular Mass: 228.24988
• Monoisotopic Mass: 228.10111102
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)Nc1ccncc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)Nc1ccncc1
• InChI: InChI=1S/C12H12N4O/c17-12(14-9-3-5-13-6-4-9)11-7-10(15-16-11)8-1-2-8/h3-8H,1-2H2,(H,15,16)(H,13,14,17)
• InChIKey: OQFWXTIKOUOESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-4-pyridinyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.406801
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.689575
• LogD (pH = 7.4): 0.97277737
• Log P: 0.9828097
• Molar Refractivity: 64.9902 cm^3
• Polarizability: 23.583014 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.6
• LOG S: -2.23
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3