N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 476117
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: c1(C(=O)NCCCn2c(=O)cccc2)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)NCCCn1ccccc1=O
• InChI: InChI=1S/C12H14N4O2/c17-11-4-1-2-6-16(11)7-3-5-13-12(18)10-8-14-15-9-10/h1-2,4,6,8-9H,3,5,7H2,(H,13,18)(H,14,15)
• InChIKey: IZSKRVIUQBUABK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(2-oxopyridin-1-yl)propyl]-1H-pyrazole-4-carboxamide
• Synonyms: N-[3-(2-oxopyridin-1(2H)-yl)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.01897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.51943076
• LogD (pH = 7.4): -0.52952296
• Log P: -0.5192811
• Molar Refractivity: 69.5589 cm^3
• Polarizability: 24.746359 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.54
• LOG S: -1.85
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 5