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

• ChemBase ID: 709590
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C15H21N3O/c1-2-5-13-8-14(17-16-13)15(19)18-9-11-6-3-4-7-12(11)10-18/h3-4,8,11-12H,2,5-7,9-10H2,1H3,(H,16,17)/t11-,12+
• InChIKey: MGCZEKDAFBZRBN-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.768585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9709861
• LogD (pH = 7.4): 1.9693202
• Log P: 1.971131
• Molar Refractivity: 77.3147 cm^3
• Polarizability: 28.454203 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.56
• LOG S: -2.42
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3