3-(2-fluorophenyl)-5-(thiophen-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 429629
• Molecular Formular: C17H16FN3S
• Molecular Mass: 313.3924432
• Monoisotopic Mass: 313.10489675
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cscc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)Cc1ccsc1
• InChI: InChI=1S/C17H16FN3S/c18-15-4-2-1-3-13(15)17-14-10-21(7-5-16(14)19-20-17)9-12-6-8-22-11-12/h1-4,6,8,11H,5,7,9-10H2,(H,19,20)
• InChIKey: LTGOFZJMJCLNFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-5-(thiophen-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(2-fluorophenyl)-5-(thiophen-3-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(2-fluorophenyl)-5-(3-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.069689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6506425
• LogD (pH = 7.4): 3.2832122
• Log P: 3.6307075
• Molar Refractivity: 88.2846 cm^3
• Polarizability: 34.058964 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.06
• LOG S: -4.09
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3