2-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]pyridine

• ChemBase ID: 621991
• Molecular Formular: C21H20N6
• Molecular Mass: 356.4237
• Monoisotopic Mass: 356.17494467
• SMILES: c1(c2n(c3cc(c4ncccc4)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1c1cccc(c1)c1ccccn1
• InChI: InChI=1S/C21H20N6/c1-2-9-23-19(7-1)16-5-3-6-17(13-16)26-12-10-24-21(26)20-14-18-15-22-8-4-11-27(18)25-20/h1-3,5-7,9-10,12-14,22H,4,8,11,15H2
• InChIKey: BLDIUWPNACMECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]pyridine
• IUPAC Traditional name: 2-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenyl]pyridine
• Synonyms: 2-{1-[3-(2-pyridinyl)phenyl]-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): -0.31164065
• LogD (pH = 7.4): 1.3088436
• Log P: 2.757079
• Molar Refractivity: 136.2686 cm^3
• Polarizability: 42.717888 Å^3
• Polar Surface Area: 60.56 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: 2.11
• LOG S: -2.59
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3