N-(4-{[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)acetamide

• ChemBase ID: 733121
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C17H22N4O2/c1-12(23)18-14-5-3-13(4-6-14)9-21-8-7-17-15(10-21)16(11-22)19-20(17)2/h3-6,22H,7-11H2,1-2H3,(H,18,23)
• InChIKey: QDNFIFIOUSOYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[3-(hydroxymethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[3-(hydroxymethyl)-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.850404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3036098
• LogD (pH = 7.4): 0.15627581
• Log P: 0.34999642
• Molar Refractivity: 102.5709 cm^3
• Polarizability: 33.907806 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.7
• LOG S: -2.21
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4