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

• ChemBase ID: 676009
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c12c(n[nH]c2CCN(C(=O)C2Cc3c(OC2)ccc(c3)OC)C1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c1-28-18-7-8-21-16(12-18)11-17(14-29-21)23(27)26-10-9-20-19(13-26)22(25-24-20)15-5-3-2-4-6-15/h2-8,12,17H,9-11,13-14H2,1H3,(H,24,25)
• InChIKey: DLCMRSBQMKGFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0668125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9542499
• LogD (pH = 7.4): 2.9543417
• Log P: 2.9543428
• Molar Refractivity: 110.9582 cm^3
• Polarizability: 43.50855 Å^3
• Polar Surface Area: 67.45 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: 3.1
• LOG S: -4.68
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3