3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}phenol

• ChemBase ID: 794334
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: c12n(cnc2)CCN(C1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C13H15N3O/c17-13-3-1-2-11(6-13)8-15-4-5-16-10-14-7-12(16)9-15/h1-3,6-7,10,17H,4-5,8-9H2
• InChIKey: LZCRMPBDXWDUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}phenol
• IUPAC Traditional name: 3-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}phenol
• Synonyms: 3-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylmethyl)phenol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.09
• LOG S: 0.64
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.41313067
• LogD (pH = 7.4): 1.1286616
• Log P: 1.1892326
• Molar Refractivity: 66.9542 cm^3
• Polarizability: 25.416006 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.416894
• H Acceptors: 3
• H Donor: 1