5-(1-benzofuran-2-ylmethyl)-3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 605733
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc2c(c1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C22H21N3O2/c1-26-21-9-5-3-7-17(21)22-18-14-25(11-10-19(18)23-24-22)13-16-12-15-6-2-4-8-20(15)27-16/h2-9,12H,10-11,13-14H2,1H3,(H,23,24)
• InChIKey: NYMUUBFOWARXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.17467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2175025
• LogD (pH = 7.4): 2.9743054
• Log P: 3.6290169
• Molar Refractivity: 106.1442 cm^3
• Polarizability: 42.724068 Å^3
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.03
• LOG S: -4.25
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 4