4-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine

• ChemBase ID: 316104
• Molecular Formular: C23H19N5O
• Molecular Mass: 381.42986
• Monoisotopic Mass: 381.15896025
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ncncc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)c1ccncn1
• InChI: InChI=1S/C23H19N5O/c29-23(21-10-12-24-15-25-21)28-13-11-20-19(14-28)22(27-26-20)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-10,12,15H,11,13-14H2,(H,26,27)
• InChIKey: PZUQOAIEFASJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine
• IUPAC Traditional name: 4-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine
• Synonyms: 3-biphenyl-4-yl-5-(pyrimidin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.17363
• LogD (pH = 7.4): 3.1737232
• Log P: 3.1737244
• Molar Refractivity: 112.72 cm^3
• Polarizability: 44.517612 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -4.18
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3