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

• ChemBase ID: 817291
• Molecular Formular: C20H17FN4OS
• Molecular Mass: 380.4385832
• Monoisotopic Mass: 380.1107104
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(cs1)c1ccc(cc1)F)c1occc1
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN1CCc2c(C1)c(n[nH]2)c1ccco1
• InChI: InChI=1S/C20H17FN4OS/c21-14-5-3-13(4-6-14)17-12-27-19(22-17)11-25-8-7-16-15(10-25)20(24-23-16)18-2-1-9-26-18/h1-6,9,12H,7-8,10-11H2,(H,23,24)
• InChIKey: BXRBVJPTRPAOJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.826527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4763324
• LogD (pH = 7.4): 3.600934
• Log P: 3.6755471
• Molar Refractivity: 102.8693 cm^3
• Polarizability: 41.005646 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.2
• LOG S: -4.55
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4