N-{1-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase ID: 543240
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(F)cnc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cncc(c1)F)C
• InChI: InChI=1S/C19H24FN5O2/c1-13(2)9-18(26)23-17-3-6-22-25(17)16-4-7-24(8-5-16)19(27)14-10-15(20)12-21-11-14/h3,6,10-13,16H,4-5,7-9H2,1-2H3,(H,23,26)
• InChIKey: YVRIITFNARAVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide
• IUPAC Traditional name: N-{2-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• Synonyms: N-(1-{1-[(5-fluoropyridin-3-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5198145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.193043
• LogD (pH = 7.4): 1.1931338
• Log P: 1.1931353
• Molar Refractivity: 111.3065 cm^3
• Polarizability: 37.284904 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -2.69
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5