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

• ChemBase ID: 829679
• Molecular Formular: C19H21FN4
• Molecular Mass: 324.3952432
• Monoisotopic Mass: 324.17502491
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1n(c2c(F)cccc2)ccc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1cccn1c1ccccc1F
• InChI: InChI=1S/C19H21FN4/c1-2-17-15-13-23(11-9-18(15)22-21-17)12-14-6-5-10-24(14)19-8-4-3-7-16(19)20/h3-8,10H,2,9,11-13H2,1H3,(H,21,22)
• InChIKey: XTLLHQHNACTUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8047704
• LogD (pH = 7.4): 3.3088884
• Log P: 3.5306156
• Molar Refractivity: 105.2629 cm^3
• Polarizability: 36.047234 Å^3
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.85
• LOG S: -3.84
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 4