[5-({3-[3-(dimethylamino)propoxy]phenyl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol

• ChemBase ID: 519318
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c12c([nH]nc1CO)CCN(C2)Cc1cc(OCCCN(C)C)ccc1
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)Cc1cccc(c1)OCCCN(C)C
• InChI: InChI=1S/C19H28N4O2/c1-22(2)8-4-10-25-16-6-3-5-15(11-16)12-23-9-7-18-17(13-23)19(14-24)21-20-18/h3,5-6,11,24H,4,7-10,12-14H2,1-2H3,(H,20,21)
• InChIKey: NGZJTIBSMUGLNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.238175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8926957
• LogD (pH = 7.4): -1.084065
• Log P: 0.909543
• Molar Refractivity: 101.8396 cm^3
• Polarizability: 38.67451 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -1.06
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 8