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

• ChemBase ID: 413951
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCOc1cnccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCCOc1cccnc1
• InChI: InChI=1S/C18H22N6O/c1-4-16(14-20-5-1)25-11-3-8-23-10-7-21-18(23)17-12-15-13-19-6-2-9-24(15)22-17/h1,4-5,7,10,12,14,19H,2-3,6,8-9,11,13H2
• InChIKey: FCDWYOABSHZTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3870869
• LogD (pH = 7.4): -0.68028224
• Log P: 0.77005416
• Molar Refractivity: 116.8251 cm^3
• Polarizability: 37.12485 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: -1.94
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 6