N-(1-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}-1H-pyrazol-4-yl)furan-2-carboxamide

• ChemBase ID: 333064
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)c2occc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)Cn1ncc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C17H20N4O3/c22-16(21-9-12-3-1-4-14(21)7-12)11-20-10-13(8-18-20)19-17(23)15-5-2-6-24-15/h2,5-6,8,10,12,14H,1,3-4,7,9,11H2,(H,19,23)/t12-,14+/m1/s1
• InChIKey: ZHMDYPMRHMGVSA-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}-1H-pyrazol-4-yl)furan-2-carboxamide
• IUPAC Traditional name: N-(1-{2-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-oxoethyl}pyrazol-4-yl)furan-2-carboxamide
• Synonyms: N-(1-{2-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.020578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91775495
• LogD (pH = 7.4): 0.91776186
• Log P: 0.91777194
• Molar Refractivity: 99.7392 cm^3
• Polarizability: 33.0043 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: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -3.04
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4