2-[1-(cyclohexylmethyl)-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 332380
• Molecular Formular: C21H38N4O
• Molecular Mass: 362.55262
• Monoisotopic Mass: 362.30456186
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H38N4O/c1-4-25-18(3)21(17(2)22-25)16-23-11-12-24(20(15-23)10-13-26)14-19-8-6-5-7-9-19/h19-20,26H,4-16H2,1-3H3
• InChIKey: HRVXYOHABUEVGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(cyclohexylmethyl)-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(cyclohexylmethyl)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-{1-(cyclohexylmethyl)-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9127153
• LogD (pH = 7.4): 0.50435394
• Log P: 2.4212697
• Molar Refractivity: 120.6169 cm^3
• Polarizability: 42.260487 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.73
• LOG S: -2.7
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 6