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

• ChemBase ID: 759058
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(c2n(c3c(CCO)cccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: OCCc1ccccc1n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H21N5O/c24-11-6-14-4-1-2-5-17(14)22-10-8-20-18(22)16-12-15-13-19-7-3-9-23(15)21-16/h1-2,4-5,8,10,12,19,24H,3,6-7,9,11,13H2
• InChIKey: NOHFXBGIFPRLLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenyl]ethanol
• Synonyms: 2-{2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]phenyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.859153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5747311
• LogD (pH = 7.4): 0.015159372
• Log P: 1.4629872
• Molar Refractivity: 125.2322 cm^3
• Polarizability: 36.812477 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -1.27
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 4