2-[3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1H-isoindole

• ChemBase ID: 413691
• Molecular Formular: C22H24N4
• Molecular Mass: 344.45276
• Monoisotopic Mass: 344.20009679
• SMILES: n1n(c(nc1C1CC1)CCCN1Cc2c(C1)cccc2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nc(nc1CCCN1Cc2c(C1)cccc2)C1CC1
• InChI: InChI=1S/C22H24N4/c1-2-9-20(10-3-1)26-21(23-22(24-26)17-12-13-17)11-6-14-25-15-18-7-4-5-8-19(18)16-25/h1-5,7-10,17H,6,11-16H2
• InChIKey: FJQGNGIUNDZXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-[3-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)propyl]-1,3-dihydroisoindole
• Synonyms: 2-[3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)propyl]isoindoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1516216
• LogD (pH = 7.4): 3.9223168
• Log P: 4.5988045
• Molar Refractivity: 106.1087 cm^3
• Polarizability: 40.798824 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.0
• LOG S: -4.12
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6