N-[1-(furan-2-carbonyl)piperidin-3-yl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 675381
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1c(C(=O)NC2CN(C(=O)c3occc3)CCC2)ccn1C(C)C
• Canonical SMILES: O=C(c1ccn(n1)C(C)C)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C17H22N4O3/c1-12(2)21-9-7-14(19-21)16(22)18-13-5-3-8-20(11-13)17(23)15-6-4-10-24-15/h4,6-7,9-10,12-13H,3,5,8,11H2,1-2H3,(H,18,22)
• InChIKey: HGZWGIKQVVZCGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-1-isopropylpyrazole-3-carboxamide
• Synonyms: N-[1-(2-furoyl)piperidin-3-yl]-1-isopropyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.260414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2601788
• LogD (pH = 7.4): 1.26018
• Log P: 1.26018
• Molar Refractivity: 100.2948 cm^3
• Polarizability: 33.267666 Å^3
• Polar Surface Area: 80.37 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: 0.21
• LOG S: -3.1
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4