3-(2-methylphenyl)-3-phenyl-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one

• ChemBase ID: 598383
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: c12c([nH]nc2)CCN(C(=O)CC(c2c(C)cccc2)c2ccccc2)C1
• Canonical SMILES: O=C(N1CCc2c(C1)cn[nH]2)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c1-16-7-5-6-10-19(16)20(17-8-3-2-4-9-17)13-22(26)25-12-11-21-18(15-25)14-23-24-21/h2-10,14,20H,11-13,15H2,1H3,(H,23,24)
• InChIKey: PCOLURWANVNYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-3-phenyl-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• IUPAC Traditional name: 3-(2-methylphenyl)-3-phenyl-1-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• Synonyms: 5-[3-(2-methylphenyl)-3-phenylpropanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.975962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.389972
• LogD (pH = 7.4): 3.3900597
• Log P: 3.390062
• Molar Refractivity: 104.8645 cm^3
• Polarizability: 39.625168 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.49
• LOG S: -5.52
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4