3-(3-methoxyphenyl)-5-(oxan-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 376835
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c12c(n[nH]c1CCN(C2)C1CCOCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C1CCOCC1
• InChI: InChI=1S/C18H23N3O2/c1-22-15-4-2-3-13(11-15)18-16-12-21(8-5-17(16)19-20-18)14-6-9-23-10-7-14/h2-4,11,14H,5-10,12H2,1H3,(H,19,20)
• InChIKey: YXNPTSRILOUARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-5-(oxan-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(3-methoxyphenyl)-5-(oxan-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(3-methoxyphenyl)-5-(tetrahydro-2H-pyran-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7525981
• LogD (pH = 7.4): 1.0182874
• Log P: 1.7866052
• Molar Refractivity: 91.2885 cm^3
• Polarizability: 36.021435 Å^3
• Polar Surface Area: 50.38 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: 1.8
• LOG S: -2.79
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 2