4-{4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]phenyl}-4H-1,2,4-triazole

• ChemBase ID: 505994
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C15H17N5O/c21-15(20-6-5-12-7-16-8-14(12)20)11-1-3-13(4-2-11)19-9-17-18-10-19/h1-4,9-10,12,14,16H,5-8H2/t12-,14+/m0/s1
• InChIKey: RMDDTSLYXINQBV-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]phenyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 4-{4-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]phenyl}-1,2,4-triazole
• Synonyms: (3aS,6aS)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5706153
• LogD (pH = 7.4): -3.184754
• Log P: -0.3364598
• Molar Refractivity: 91.0702 cm^3
• Polarizability: 30.48389 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.88
• LOG S: -1.82
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2