ethyl 4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 577592
• Molecular Formular: C23H34N4O4
• Molecular Mass: 430.54046
• Monoisotopic Mass: 430.25800559
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C23H34N4O4/c1-5-31-23(29)22-19(12-24-25-22)13-26-9-10-27(20(15-26)8-11-28)14-18-6-7-21(30-4)17(3)16(18)2/h6-7,12,20,28H,5,8-11,13-15H2,1-4H3,(H,24,25)
• InChIKey: JKNZCXJQIMGOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-{[3-(2-hydroxyethyl)-4-(4-methoxy-2,3-dimethylbenzyl)-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.970421
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.14753293
• LogD (pH = 7.4): 1.9128052
• Log P: 2.546807
• Molar Refractivity: 122.7262 cm^3
• Polarizability: 46.731636 Å^3
• Polar Surface Area: 90.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.6
• LOG S: -2.42
• Polar Surface Area: 90.92 Å^2
• Rotatable Bonds: 7