(3aR,7aS)-2-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 367375
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)CC=CC3)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C15H19N3O/c19-15(14-7-13(16-17-14)10-5-6-10)18-8-11-3-1-2-4-12(11)9-18/h1-2,7,10-12H,3-6,8-9H2,(H,16,17)/t11-,12+
• InChIKey: QOIMUDTYZBTOHG-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.687017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6057055
• LogD (pH = 7.4): 1.6036395
• Log P: 1.6058227
• Molar Refractivity: 75.486 cm^3
• Polarizability: 27.728731 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.09
• LOG S: -2.01
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2