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

• ChemBase ID: 693280
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC(c2ccncc2)O)ccn1
• Canonical SMILES: OC(c1ccncc1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H20N6O/c24-16(13-2-5-18-6-3-13)12-22-9-7-20-17(22)15-10-14-11-19-4-1-8-23(14)21-15/h2-3,5-7,9-10,16,19,24H,1,4,8,11-12H2
• InChIKey: BPXXJYZAHXNXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 80.79 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: -1.37
• LOG S: 0.49

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.84908
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0257013
• LogD (pH = 7.4): -1.2905947
• Log P: 0.16018298
• Molar Refractivity: 111.9826 cm^3
• Polarizability: 35.219086 Å^3
• Polar Surface Area: 80.79 Å^2