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

• ChemBase ID: 393406
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)NCCC3)cn(nc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)C(=O)N1C[C@@H]2[C@H](C1)CCCN2)C
• InChI: InChI=1S/C14H22N4O/c1-10(2)18-8-12(6-16-18)14(19)17-7-11-4-3-5-15-13(11)9-17/h6,8,10-11,13,15H,3-5,7,9H2,1-2H3/t11-,13+/m0/s1
• InChIKey: LAEMEPXDASKWMB-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.678519
• LogD (pH = 7.4): -1.6545758
• Log P: 0.50663906
• Molar Refractivity: 85.5774 cm^3
• Polarizability: 28.384838 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: -0.05
• LOG S: -2.38
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2