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

• ChemBase ID: 632899
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2C[C@H]3[C@@H](C2)NCCC3)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)N1C[C@@H]2[C@H](C1)CCCN2)C
• InChI: InChI=1S/C19H24N4O/c1-13-10-14(2)23(21-13)17-7-5-15(6-8-17)19(24)22-11-16-4-3-9-20-18(16)12-22/h5-8,10,16,18,20H,3-4,9,11-12H2,1-2H3/t16-,18+/m0/s1
• InChIKey: YGDRXEOBKOQTJK-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4643147
• LogD (pH = 7.4): -0.43908575
• Log P: 1.722146
• Molar Refractivity: 95.6095 cm^3
• Polarizability: 36.723698 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: 1.52
• LOG S: -2.86
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2