5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 707980
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c12c(n[nH]c2CCN(C(=O)C2Cc3c(OC2)cccc3)C1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1)C1COc2c(C1)cccc2
• InChI: InChI=1S/C22H21N3O2/c26-22(17-12-16-8-4-5-9-20(16)27-14-17)25-11-10-19-18(13-25)21(24-23-19)15-6-2-1-3-7-15/h1-9,17H,10-14H2,(H,23,24)
• InChIKey: MBTRPAQOUGOOTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0668125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.111921
• LogD (pH = 7.4): 3.1120129
• Log P: 3.112014
• Molar Refractivity: 104.495 cm^3
• Polarizability: 41.00573 Å^3
• Polar Surface Area: 58.22 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: 3.01
• LOG S: -5.05
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2