2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase ID: 713803
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2n[nH]c(c2)C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C23H36N4O2/c1-16(2)22-12-20(24-25-22)14-26-9-10-27(21(15-26)8-11-28)13-19-6-7-23(29-5)18(4)17(19)3/h6-7,12,16,21,28H,8-11,13-15H2,1-5H3,(H,24,25)
• InChIKey: JEETWZPEWNJZQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.176841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7567457
• LogD (pH = 7.4): 2.5245361
• Log P: 3.257744
• Molar Refractivity: 119.9474 cm^3
• Polarizability: 45.896824 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.89
• LOG S: -2.73
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 6