1-[5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)pyridin-2-yl]azepane

• ChemBase ID: 831279
• Molecular Formular: C20H25N7
• Molecular Mass: 363.4594
• Monoisotopic Mass: 363.21714384
• SMILES: c1(c2n(c3cnc(N4CCCCCC4)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: C1CCCN(CC1)c1ccc(cn1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H25N7/c1-2-4-10-25(9-3-1)19-6-5-16(15-23-19)26-11-8-22-20(26)18-13-17-14-21-7-12-27(17)24-18/h5-6,8,11,13,15,21H,1-4,7,9-10,12,14H2
• InChIKey: RYMAHBUCINJCBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)pyridin-2-yl]azepane
• IUPAC Traditional name: 1-[5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)pyridin-2-yl]azepane
• Synonyms: 2-{1-[6-(1-azepanyl)-3-pyridinyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3293491
• LogD (pH = 7.4): 2.0723536
• Log P: 2.6614797
• Molar Refractivity: 138.1241 cm^3
• Polarizability: 41.30622 Å^3
• Polar Surface Area: 63.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -2.31
• Polar Surface Area: 63.8 Å^2
• Rotatable Bonds: 3