5-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 396206
• Molecular Formular: C23H20N6O
• Molecular Mass: 396.4445
• Monoisotopic Mass: 396.16985929
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cnc(nc2)c2ncccc2)C1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)Cc1ccccc1)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C23H20N6O/c30-23(17-13-25-22(26-14-17)20-8-4-5-10-24-20)29-11-9-19-18(15-29)21(28-27-19)12-16-6-2-1-3-7-16/h1-8,10,13-14H,9,11-12,15H2,(H,27,28)
• InChIKey: VXNIGFYKDKVFBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 5-{3-benzyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(pyridin-2-yl)pyrimidine
• Synonyms: 3-benzyl-5-[(2-pyridin-2-ylpyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.25448
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5460186
• LogD (pH = 7.4): 2.5463471
• Log P: 2.5463514
• Molar Refractivity: 125.3872 cm^3
• Polarizability: 43.311756 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -3.48
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4