(3aR,7aS)-2-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 634165
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C15H18N4O/c1-17-6-7-19-14(17)13(8-16-19)15(20)18-9-11-4-2-3-5-12(11)10-18/h2-3,6-8,11-12H,4-5,9-10H2,1H3/t11-,12+
• InChIKey: AYFXVGNRURYAHO-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5825669
• LogD (pH = 7.4): 1.5825671
• Log P: 1.5825671
• Molar Refractivity: 88.5237 cm^3
• Polarizability: 28.628075 Å^3
• Polar Surface Area: 42.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.13
• LOG S: -2.13
• Polar Surface Area: 42.54 Å^2
• Rotatable Bonds: 1