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

• ChemBase ID: 323250
• Molecular Formular: C13H16N6O
• Molecular Mass: 272.30574
• Monoisotopic Mass: 272.13855916
• SMILES: c1(C(=O)NC2CN(c3ncccn3)CCC2)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C13H16N6O/c20-12(10-7-16-17-8-10)18-11-3-1-6-19(9-11)13-14-4-2-5-15-13/h2,4-5,7-8,11H,1,3,6,9H2,(H,16,17)(H,18,20)
• InChIKey: RAHKJJZMSRNTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.009921
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.48002815
• LogD (pH = 7.4): 0.47186944
• Log P: 0.4823511
• Molar Refractivity: 76.0596 cm^3
• Polarizability: 27.44412 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: 0.77
• LOG S: -1.84
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3