3-cyclopropyl-N-[1-(furan-2-carbonyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 589779
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NC1CN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C17H20N4O3/c22-16(14-9-13(19-20-14)11-5-6-11)18-12-3-1-7-21(10-12)17(23)15-4-2-8-24-15/h2,4,8-9,11-12H,1,3,5-7,10H2,(H,18,22)(H,19,20)
• InChIKey: QPWUGGGKEXFFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-[1-(furan-2-carbonyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[1-(furan-2-carbonyl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-[1-(2-furoyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.71196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8083197
• LogD (pH = 7.4): 0.8063764
• Log P: 0.8084382
• Molar Refractivity: 88.1516 cm^3
• Polarizability: 32.552135 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -3.08
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4