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

• ChemBase ID: 743492
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C16H22N6O/c1-12(2)22-11-13(9-19-22)16(23)20-14-3-7-21(8-4-14)15-10-17-5-6-18-15/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,20,23)
• InChIKey: BJNGGBRZFMNLNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]pyrazole-4-carboxamide
• Synonyms: 1-isopropyl-N-[1-(2-pyrazinyl)-4-piperidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.520552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32571876
• LogD (pH = 7.4): 0.32584235
• Log P: 0.32584423
• Molar Refractivity: 100.0532 cm^3
• Polarizability: 32.863316 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.05
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4