2-{[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-6-methylpyridine

• ChemBase ID: 520731
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(ccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C20H22N4O/c1-14-5-3-7-16(21-14)12-24-10-9-19-18(13-24)20(23-22-19)15-6-4-8-17(11-15)25-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: WAZJFKYAKVFJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-6-methylpyridine
• IUPAC Traditional name: 2-{[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-6-methylpyridine
• Synonyms: 3-(3-methoxyphenyl)-5-[(6-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87180936
• LogD (pH = 7.4): 2.3476546
• Log P: 2.5450618
• Molar Refractivity: 99.338 cm^3
• Polarizability: 39.17564 Å^3
• Polar Surface Area: 54.04 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: 3.03
• LOG S: -3.73
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3