1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 481980
• Molecular Formular: C23H31N5
• Molecular Mass: 377.52574
• Monoisotopic Mass: 377.25794602
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(c2c(cn[nH]2)CCc2ccccc2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)c1[nH]ncc1CCc1ccccc1)C
• InChI: InChI=1S/C23H31N5/c1-3-28-17-22(18(2)26-28)16-27-13-11-20(12-14-27)23-21(15-24-25-23)10-9-19-7-5-4-6-8-19/h4-8,15,17,20H,3,9-14,16H2,1-2H3,(H,24,25)
• InChIKey: CSPNLIAJBAMFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.433074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0019716
• LogD (pH = 7.4): 2.7683911
• Log P: 3.7844641
• Molar Refractivity: 127.6099 cm^3
• Polarizability: 43.80404 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -5.85
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6