N-[1-(oxan-4-yl)piperidin-4-yl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 690006
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC1CCN(CC1)C1CCOCC1
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)NC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H28N4O2/c1-2-3-14-12-16(20-19-14)17(22)18-13-4-8-21(9-5-13)15-6-10-23-11-7-15/h12-13,15H,2-11H2,1H3,(H,18,22)(H,19,20)
• InChIKey: JAEVZSTYIUYZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(oxan-4-yl)piperidin-4-yl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(oxan-4-yl)piperidin-4-yl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: 3-propyl-N-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.931972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8087554
• LogD (pH = 7.4): -1.4214388
• Log P: 0.04808323
• Molar Refractivity: 91.344 cm^3
• Polarizability: 34.609394 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -3.18
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5