3-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-1-ethyl-1H-pyrazole

• ChemBase ID: 662350
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: c1(nn(cc1)CC)C(=O)N1C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: CCn1ccc(n1)C(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C13H20N4O/c1-2-17-7-5-11(15-17)13(18)16-8-10-4-3-6-14-12(10)9-16/h5,7,10,12,14H,2-4,6,8-9H2,1H3/t10-,12+/m0/s1
• InChIKey: BIHUDHCYMLDIRQ-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-1-ethyl-1H-pyrazole
• IUPAC Traditional name: 3-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-1-ethylpyrazole
• Synonyms: (4aS*,7aS*)-6-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7092283
• LogD (pH = 7.4): -1.6852651
• Log P: 0.47591436
• Molar Refractivity: 80.7866 cm^3
• Polarizability: 26.551468 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.02
• LOG S: -1.45
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2