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

• ChemBase ID: 514418
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1cccnc1
• InChI: InChI=1S/C19H20N4O/c1-24-16-6-2-5-15(10-16)19-17-13-23(9-7-18(17)21-22-19)12-14-4-3-8-20-11-14/h2-6,8,10-11H,7,9,12-13H2,1H3,(H,21,22)
• InChIKey: IRQJQVODAQFABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2175735
• LogD (pH = 7.4): 1.9049084
• Log P: 2.3322198
• Molar Refractivity: 95.2687 cm^3
• Polarizability: 37.40774 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: 2.53
• LOG S: -3.1
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3