3-(piperazin-1-yl)-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene

• ChemBase ID: 129011
• Molecular Formular: C19H19N5
• Molecular Mass: 317.38766
• Monoisotopic Mass: 317.16404563
• SMILES: n1nc(N2CCNCC2)n2c3ccccc3Cc3ccccc3c12
• Canonical SMILES: N1CCN(CC1)c1nnc2n1c1ccccc1Cc1c2cccc1
• InChI: InChI=1S/C19H19N5/c1-3-7-16-14(5-1)13-15-6-2-4-8-17(15)24-18(16)21-22-19(24)23-11-9-20-10-12-23/h1-8,20H,9-13H2
• InChIKey: GXFWOMYQHNODFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)-2,4,5-triazatetracyclo[12.4.0.0^2,^6.0^7,^1^2]octadeca-1(18),3,5,7,9,11,14,16-octaene
• IUPAC Traditional name: pitrazepin
• Synonyms: Pitrazepin

Database IDs

• CAS Number: 90685-01-1
• PubChem SID: 162223313
• PubChem CID: 146222
• Chemspider ID: 128982
• Wikipedia Title: Pitrazepin

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32404265
• LogD (pH = 7.4): 1.3953819
• Log P: 2.785
• Molar Refractivity: 117.6607 cm^3
• Polarizability: 37.17165 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Uncontrolled