3-(1-ethyl-1H-pyrazol-4-yl)-1-(oxolan-2-ylmethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]urea

• ChemBase ID: 334046
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(Nc1cn(nc1)CC)N(CC1OCCC1)C/C=C/c1ccccc1
• Canonical SMILES: CCn1ncc(c1)NC(=O)N(CC1CCCO1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-2-24-15-18(14-21-24)22-20(25)23(16-19-11-7-13-26-19)12-6-10-17-8-4-3-5-9-17/h3-6,8-10,14-15,19H,2,7,11-13,16H2,1H3,(H,22,25)/b10-6+
• InChIKey: NQAQAIUFWDPAKA-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-pyrazol-4-yl)-1-(oxolan-2-ylmethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]urea
• IUPAC Traditional name: 3-(1-ethylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]urea
• Synonyms: N'-(1-ethyl-1H-pyrazol-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.287558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.862388
• LogD (pH = 7.4): 2.862355
• Log P: 2.8624086
• Molar Refractivity: 116.229 cm^3
• Polarizability: 39.035534 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.77
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7