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

• ChemBase ID: 357695
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)NCCC3)cc(n[nH]1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C19H24N4O/c1-2-13-5-7-14(8-6-13)16-10-17(22-21-16)19(24)23-11-15-4-3-9-20-18(15)12-23/h5-8,10,15,18,20H,2-4,9,11-12H2,1H3,(H,21,22)/t15-,18+/m0/s1
• InChIKey: DICFIMNLRUXTKA-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.189862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6631172
• LogD (pH = 7.4): 0.3660282
• Log P: 1.7346845
• Molar Refractivity: 95.4779 cm^3
• Polarizability: 37.502106 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -2.85
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3