N-{1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

• ChemBase ID: 667621
• Molecular Formular: C22H23FN4O3
• Molecular Mass: 410.4414232
• Monoisotopic Mass: 410.17541884
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)c4cc(F)ccc4)ccn3)CC2)c(oc(c1)C)C
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C22H23FN4O3/c1-14-12-19(15(2)30-14)22(29)26-10-7-18(8-11-26)27-20(6-9-24-27)25-21(28)16-4-3-5-17(23)13-16/h3-6,9,12-13,18H,7-8,10-11H2,1-2H3,(H,25,28)
• InChIKey: YJIVXYVPURXKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide
• IUPAC Traditional name: N-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-fluorobenzamide
• Synonyms: N-{1-[1-(2,5-dimethyl-3-furoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3721564
• LogD (pH = 7.4): 2.372225
• Log P: 2.3722267
• Molar Refractivity: 123.1702 cm^3
• Polarizability: 40.786137 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -6.47
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4