2-{4-[1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}pyridine

• ChemBase ID: 573549
• Molecular Formular: C18H17N5
• Molecular Mass: 303.36108
• Monoisotopic Mass: 303.14839557
• SMILES: c12nc([nH]c1cnn2C(C)C)c1ccc(c2ncccc2)cc1
• Canonical SMILES: CC(n1ncc2c1nc([nH]2)c1ccc(cc1)c1ccccn1)C
• InChI: InChI=1S/C18H17N5/c1-12(2)23-18-16(11-20-23)21-17(22-18)14-8-6-13(7-9-14)15-5-3-4-10-19-15/h3-12H,1-2H3,(H,21,22)
• InChIKey: QPVOWUGAHFJFET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}pyridine
• IUPAC Traditional name: 2-(4-{1-isopropyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)pyridine
• Synonyms: 1-isopropyl-5-[4-(2-pyridinyl)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.283445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2558658
• LogD (pH = 7.4): 3.3062534
• Log P: 3.3119335
• Molar Refractivity: 110.9503 cm^3
• Polarizability: 36.634674 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.96
• LOG S: -4.79
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3