(3aR,7aS)-2-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 751201
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C17H19N3O2/c21-17(19-10-13-4-1-2-5-14(13)11-19)16-7-6-15(22-16)12-20-9-3-8-18-20/h1-3,6-9,13-14H,4-5,10-12H2/t13-,14+
• InChIKey: AIDRBJBEZHNLJD-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.602934
• LogD (pH = 7.4): 1.6030506
• Log P: 1.603052
• Molar Refractivity: 95.7148 cm^3
• Polarizability: 31.242409 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.68
• LOG S: -2.8
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 3