3-{5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]furan-2-yl}-1H-pyrazole

• ChemBase ID: 731806
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: N1([C@H]2[C@@H](CC1)CNC2)Cc1oc(c2n[nH]cc2)cc1
• Canonical SMILES: N1C[C@H]2[C@@H](C1)N(CC2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C14H18N4O/c1-2-14(12-3-5-16-17-12)19-11(1)9-18-6-4-10-7-15-8-13(10)18/h1-3,5,10,13,15H,4,6-9H2,(H,16,17)/t10-,13+/m0/s1
• InChIKey: HUKNSJWNFUDYDG-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]furan-2-yl}-1H-pyrazole
• IUPAC Traditional name: 3-{5-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylmethyl]furan-2-yl}-1H-pyrazole
• Synonyms: (3aS,6aS)-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1349614
• LogD (pH = 7.4): -2.2338126
• Log P: 0.82173914
• Molar Refractivity: 73.2965 cm^3
• Polarizability: 29.452692 Å^3
• Polar Surface Area: 57.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -0.7
• Polar Surface Area: 57.09 Å^2
• Rotatable Bonds: 3