1-(oxolan-3-yl)-3-{1-[(2,3,4-trimethoxyphenyl)methyl]-1H-pyrazol-5-yl}urea

• ChemBase ID: 643084
• Molecular Formular: C18H24N4O5
• Molecular Mass: 376.40696
• Monoisotopic Mass: 376.17466989
• SMILES: c1(n(ncc1)Cc1c(c(c(cc1)OC)OC)OC)NC(=O)NC1CCOC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)Cn1nccc1NC(=O)NC1COCC1
• InChI: InChI=1S/C18H24N4O5/c1-24-14-5-4-12(16(25-2)17(14)26-3)10-22-15(6-8-19-22)21-18(23)20-13-7-9-27-11-13/h4-6,8,13H,7,9-11H2,1-3H3,(H2,20,21,23)
• InChIKey: JJYWZFAXRYRFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-3-yl)-3-{1-[(2,3,4-trimethoxyphenyl)methyl]-1H-pyrazol-5-yl}urea
• IUPAC Traditional name: 1-(oxolan-3-yl)-3-{2-[(2,3,4-trimethoxyphenyl)methyl]pyrazol-3-yl}urea
• Synonyms: N-(tetrahydrofuran-3-yl)-N'-[1-(2,3,4-trimethoxybenzyl)-1H-pyrazol-5-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.281171
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7708629
• LogD (pH = 7.4): 0.7709222
• Log P: 0.77092344
• Molar Refractivity: 110.2634 cm^3
• Polarizability: 37.637222 Å^3
• Polar Surface Area: 95.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.56
• LOG S: -2.42
• Polar Surface Area: 95.87 Å^2
• Rotatable Bonds: 7