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

• ChemBase ID: 632630
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: c1(c(n(nc1)CC)C)CN1CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cnn(c1C)CC
• InChI: InChI=1S/C22H34N4O3/c1-5-26-17(2)19(13-23-26)15-24-7-8-25(20(16-24)6-9-27)14-18-10-21(28-3)12-22(11-18)29-4/h10-13,20,27H,5-9,14-16H2,1-4H3
• InChIKey: SZAKYOKHAOVODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 44.800144 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6773685
• LogD (pH = 7.4): 1.050085
• Log P: 1.5847468
• Molar Refractivity: 127.8194 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1
• Log P: 2.65
• LOG S: -1.8