2-phenoxy-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)pyridine

• ChemBase ID: 557523
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(c2n(c3cnc(Oc4ccccc4)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1c1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H20N6O/c1-2-5-18(6-3-1)28-20-8-7-16(15-24-20)26-12-10-23-21(26)19-13-17-14-22-9-4-11-27(17)25-19/h1-3,5-8,10,12-13,15,22H,4,9,11,14H2
• InChIKey: LYIJPTGRVSWLMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)pyridine
• IUPAC Traditional name: 2-phenoxy-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)pyridine
• Synonyms: 2-[1-(6-phenoxy-3-pyridinyl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21804595
• LogD (pH = 7.4): 1.3709428
• Log P: 2.818748
• Molar Refractivity: 138.0587 cm^3
• Polarizability: 42.02762 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -2.5
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 4