3-(4-butoxyphenyl)-5-(oxolan-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 602259
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c12c(n[nH]c1CCN(C2)CC1COCC1)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)c1n[nH]c2c1CN(CC2)CC1COCC1
• InChI: InChI=1S/C21H29N3O2/c1-2-3-11-26-18-6-4-17(5-7-18)21-19-14-24(10-8-20(19)22-23-21)13-16-9-12-25-15-16/h4-7,16H,2-3,8-15H2,1H3,(H,22,23)
• InChIKey: RMNPYGOSDQYCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.444791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39484912
• LogD (pH = 7.4): 2.1621947
• Log P: 3.168093
• Molar Refractivity: 105.2803 cm^3
• Polarizability: 41.5525 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -3.92
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 7