5-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 693365
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@@H]2[C@H](C1)CCCN2)C(C)C
• InChI: InChI=1S/C16H26N4O/c1-4-20-15(8-13(18-20)11(2)3)16(21)19-9-12-6-5-7-17-14(12)10-19/h8,11-12,14,17H,4-7,9-10H2,1-3H3/t12-,14+/m0/s1
• InChIKey: BEJJMBHIXPDVFW-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 5-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-1-ethyl-3-isopropylpyrazole
• Synonyms: (4aS*,7aS*)-6-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8002535
• LogD (pH = 7.4): -0.77622795
• Log P: 1.3849574
• Molar Refractivity: 94.829 cm^3
• Polarizability: 31.98444 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.32
• LOG S: -2.9
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3