2-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 403539
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N(CCc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cnn(c1C)CCC
• InChI: InChI=1S/C22H34N4O/c1-3-11-26-19(2)21(16-23-26)17-24-13-14-25(22(18-24)10-15-27)12-9-20-7-5-4-6-8-20/h4-8,16,22,27H,3,9-15,17-18H2,1-2H3
• InChIKey: QQTQQWGMVUXTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18210724
• LogD (pH = 7.4): 1.5660347
• Log P: 2.711273
• Molar Refractivity: 124.172 cm^3
• Polarizability: 43.390003 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.48
• LOG S: -2.8
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7