N-[1-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 449591
• Molecular Formular: C20H23FN6O
• Molecular Mass: 382.4346232
• Monoisotopic Mass: 382.19173761
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)c2cc(F)ccc2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C20H23FN6O/c1-15(28)24-20-5-8-22-27(20)18-6-9-25(10-7-18)13-16-12-23-26(14-16)19-4-2-3-17(21)11-19/h2-5,8,11-12,14,18H,6-7,9-10,13H2,1H3,(H,24,28)
• InChIKey: PHDKPORDYUZFRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: N-[2-(1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• Synonyms: N-[1-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68612814
• LogD (pH = 7.4): 1.0679535
• Log P: 1.707907
• Molar Refractivity: 117.7195 cm^3
• Polarizability: 40.119045 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.93
• LOG S: -5.26
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5