2-methyl-4-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine

• ChemBase ID: 638481
• Molecular Formular: C23H21N5
• Molecular Mass: 367.44634
• Monoisotopic Mass: 367.1796957
• SMILES: c12c(n[nH]c1CCN(C2)c1nc(ncc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1nccc(n1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H21N5/c1-16-24-13-11-22(25-16)28-14-12-21-20(15-28)23(27-26-21)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-11,13H,12,14-15H2,1H3,(H,26,27)
• InChIKey: KURSMXWGRCVPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine
• IUPAC Traditional name: 2-methyl-4-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine
• Synonyms: 3-biphenyl-4-yl-5-(2-methylpyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.384929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0026836
• LogD (pH = 7.4): 4.7923274
• Log P: 4.8237753
• Molar Refractivity: 113.5867 cm^3
• Polarizability: 44.557682 Å^3
• Polar Surface Area: 57.7 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: 3.93
• LOG S: -5.24
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3