5-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole

• ChemBase ID: 461871
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: c12c(n[nH]c2CCN(C(=O)C2(ON=C(C2)C)C)C1)c1c(F)cccc1
• Canonical SMILES: CC1=NOC(C1)(C)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C18H19FN4O2/c1-11-9-18(2,25-22-11)17(24)23-8-7-15-13(10-23)16(21-20-15)12-5-3-4-6-14(12)19/h3-6H,7-10H2,1-2H3,(H,20,21)
• InChIKey: VNIQZMNBZGWLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 5-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3,5-dimethyl-4H-1,2-oxazole
• Synonyms: 5-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)carbonyl]-3-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1274714
• LogD (pH = 7.4): 2.1307573
• Log P: 2.1308
• Molar Refractivity: 91.376 cm^3
• Polarizability: 35.49767 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -4.57
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2