4-{3-methyl-1-phenyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}pyridine

• ChemBase ID: 420551
• Molecular Formular: C16H13N5
• Molecular Mass: 275.30792
• Monoisotopic Mass: 275.11709544
• SMILES: c12c([nH]c(n1)c1ccncc1)c(nn2c1ccccc1)C
• Canonical SMILES: Cc1nn(c2c1[nH]c(n2)c1ccncc1)c1ccccc1
• InChI: InChI=1S/C16H13N5/c1-11-14-16(21(20-11)13-5-3-2-4-6-13)19-15(18-14)12-7-9-17-10-8-12/h2-10H,1H3,(H,18,19)
• InChIKey: SMICDVZXXGIBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.00669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.26216
• LogD (pH = 7.4): 2.2850785
• Log P: 2.2948034
• Molar Refractivity: 91.0685 cm^3
• Polarizability: 32.23429 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -4.02
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2