4-{3-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]phenyl}-4H-1,2,4-triazole

• ChemBase ID: 793470
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C16H19N5O/c22-16(20-8-13-4-2-6-17-15(13)9-20)12-3-1-5-14(7-12)21-10-18-19-11-21/h1,3,5,7,10-11,13,15,17H,2,4,6,8-9H2/t13-,15+/m0/s1
• InChIKey: VSARUZSGTMZHTM-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]phenyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 4-{3-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]phenyl}-1,2,4-triazole
• Synonyms: (4aS*,7aS*)-6-[3-(4H-1,2,4-triazol-4-yl)benzoyl]octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.077173
• LogD (pH = 7.4): -2.053108
• Log P: 0.10810886
• Molar Refractivity: 95.6712 cm^3
• Polarizability: 32.32465 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: -0.19
• LOG S: -2.52
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2