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

• ChemBase ID: 439876
• Molecular Formular: C21H26FN5
• Molecular Mass: 367.4630432
• Monoisotopic Mass: 367.21722408
• SMILES: c1(c(nn(c1)CC)C)CN1CC(c2c(c3cc(F)ccc3)cn[nH]2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F)C
• InChI: InChI=1S/C21H26FN5/c1-3-27-14-18(15(2)25-27)13-26-9-5-7-17(12-26)21-20(11-23-24-21)16-6-4-8-19(22)10-16/h4,6,8,10-11,14,17H,3,5,7,9,12-13H2,1-2H3,(H,23,24)
• InChIKey: OWAXJXKAJGAQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09222376
• LogD (pH = 7.4): 1.526787
• Log P: 3.0795853
• Molar Refractivity: 118.5255 cm^3
• Polarizability: 41.26616 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: 3.23
• LOG S: -5.52
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4