1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 695519
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F)C
• InChI: InChI=1S/C21H24FN5O/c1-3-27-13-19(14(2)25-27)21(28)26-10-4-5-16(12-26)20-18(11-23-24-20)15-6-8-17(22)9-7-15/h6-9,11,13,16H,3-5,10,12H2,1-2H3,(H,23,24)
• InChIKey: GYBIXARBRLXRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(1-ethyl-3-methylpyrazole-4-carbonyl)-3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.43598
• LogD (pH = 7.4): 2.4361784
• Log P: 2.436181
• Molar Refractivity: 118.8546 cm^3
• Polarizability: 40.818153 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.99
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4