ethyl 4-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 840107
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C18H30N4O3/c1-4-25-18(24)17-15(11-19-20-17)12-21-8-9-22(7-5-14(2)3)16(13-21)6-10-23/h5,11,16,23H,4,6-10,12-13H2,1-3H3,(H,19,20)
• InChIKey: XGPBCCNMSMZURA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-{[3-(2-hydroxyethyl)-4-(3-methyl-2-buten-1-yl)-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.970152
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0631508
• LogD (pH = 7.4): 0.6997599
• Log P: 1.3166802
• Molar Refractivity: 100.6862 cm^3
• Polarizability: 38.21672 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.7
• LOG S: -1.77
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 7