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

• ChemBase ID: 756976
• Molecular Formular: C22H28FN5
• Molecular Mass: 381.4896232
• Monoisotopic Mass: 381.23287414
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F)C
• InChI: InChI=1S/C22H28FN5/c1-4-28-16(3)21(15(2)26-28)14-27-11-5-6-18(13-27)22-20(12-24-25-22)17-7-9-19(23)10-8-17/h7-10,12,18H,4-6,11,13-14H2,1-3H3,(H,24,25)
• InChIKey: JVZLQFYVGDWTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.445272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0090002855
• LogD (pH = 7.4): 1.4828383
• Log P: 3.2791467
• Molar Refractivity: 123.6752 cm^3
• Polarizability: 43.0271 Å^3
• Polar Surface Area: 49.74 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: 3.45
• LOG S: -5.93
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4