4-(1-ethyl-1H-imidazol-2-yl)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase ID: 824239
• Molecular Formular: C20H22FN5O
• Molecular Mass: 367.4199832
• Monoisotopic Mass: 367.18083857
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C20H22FN5O/c1-2-25-11-8-22-19(25)14-6-9-26(10-7-14)20(27)17-13-23-24-18(17)15-4-3-5-16(21)12-15/h3-5,8,11-14H,2,6-7,9-10H2,1H3,(H,23,24)
• InChIKey: ZAYCMYCZOWMMGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-1H-imidazol-2-yl)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC Traditional name: 4-(1-ethylimidazol-2-yl)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidine
• Synonyms: 4-(1-ethyl-1H-imidazol-2-yl)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9234478
• LogD (pH = 7.4): 2.5748792
• Log P: 2.6059809
• Molar Refractivity: 102.4348 cm^3
• Polarizability: 39.068924 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: 1.26
• LOG S: -2.96
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4