3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 696439
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H28N4O3/c1-14-18(15(2)21-20-14)5-6-19(25)23-9-8-22(16(12-23)7-10-24)13-17-4-3-11-26-17/h3-4,11,16,24H,5-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: DNBUAVPWPHCDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
• Synonyms: 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-(2-furylmethyl)piperazin-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.32345632
• Log P: 0.3925519
• Molar Refractivity: 100.8923 cm^3
• Polarizability: 38.17824 Å^3
• Polar Surface Area: 85.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.119813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7761511

供应商提供(Chembridge)

• Log P: 1.04
• LOG S: -2.72
• Polar Surface Area: 85.6 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2