N-[1-(pyrazin-2-yl)piperidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 605704
• Molecular Formular: C13H16N6O
• Molecular Mass: 272.30574
• Monoisotopic Mass: 272.13855916
• SMILES: c1(C(=O)NC2CN(c3nccnc3)CCC2)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C13H16N6O/c20-13(10-6-16-17-7-10)18-11-2-1-5-19(9-11)12-8-14-3-4-15-12/h3-4,6-8,11H,1-2,5,9H2,(H,16,17)(H,18,20)
• InChIKey: OGTLIUMOPALUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrazin-2-yl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[1-(pyrazin-2-yl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
• Synonyms: N-(1-pyrazin-2-ylpiperidin-3-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.009923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.11407421
• LogD (pH = 7.4): -0.12426806
• Log P: -0.11381189
• Molar Refractivity: 75.449 cm^3
• Polarizability: 27.440958 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.05
• LOG S: -2.45
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3