2-chloro-6-methoxy-3-{1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenol

• ChemBase ID: 355677
• Molecular Formular: C14H15ClN4O2
• Molecular Mass: 306.7475
• Monoisotopic Mass: 306.08835342
• SMILES: c12nc(c3c(c(c(cc3)OC)O)Cl)[nH]c1cnn2CCC
• Canonical SMILES: CCCn1ncc2c1nc([nH]2)c1ccc(c(c1Cl)O)OC
• InChI: InChI=1S/C14H15ClN4O2/c1-3-6-19-14-9(7-16-19)17-13(18-14)8-4-5-10(21-2)12(20)11(8)15/h4-5,7,20H,3,6H2,1-2H3,(H,17,18)
• InChIKey: PJVPFPMWPGOJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxy-3-{1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenol
• IUPAC Traditional name: 2-chloro-6-methoxy-3-{1-propyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenol
• Synonyms: 2-chloro-6-methoxy-3-(1-propyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.105925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.725362
• LogD (pH = 7.4): 2.66757
• Log P: 2.7452855
• Molar Refractivity: 101.6971 cm^3
• Polarizability: 31.537708 Å^3
• Polar Surface Area: 75.96 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: 3.17
• LOG S: -4.14
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 4