1-[(2-chlorophenyl)methyl]-4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-1,2,3-triazole

• ChemBase ID: 725223
• Molecular Formular: C17H20ClN5O
• Molecular Mass: 345.8266
• Monoisotopic Mass: 345.13563797
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C17H20ClN5O/c18-15-6-2-1-4-13(15)10-23-12-16(19-20-23)17(24)22-9-8-21-7-3-5-14(21)11-22/h1-2,4,6,12,14H,3,5,7-11H2
• InChIKey: XIQRZRVAKVJOFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-4-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,2,3-triazole
• Synonyms: 2-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.43309343
• LogD (pH = 7.4): 1.3334749
• Log P: 2.3452747
• Molar Refractivity: 104.4969 cm^3
• Polarizability: 35.31679 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.83
• LOG S: -2.1
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3