3-[1-(2-methylpropyl)-1H-pyrazol-5-yl]-1-(oxolan-2-ylmethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]urea

• ChemBase ID: 315457
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(NC(=O)N(CC2OCCC2)C/C=C/c2ccccc2)n(ncc1)CC(C)C
• Canonical SMILES: CC(Cn1nccc1NC(=O)N(CC1CCCO1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C22H30N4O2/c1-18(2)16-26-21(12-13-23-26)24-22(27)25(17-20-11-7-15-28-20)14-6-10-19-8-4-3-5-9-19/h3-6,8-10,12-13,18,20H,7,11,14-17H2,1-2H3,(H,24,27)/b10-6+
• InChIKey: OSCAHGPFJLMKRZ-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methylpropyl)-1H-pyrazol-5-yl]-1-(oxolan-2-ylmethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]urea
• IUPAC Traditional name: 3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]urea
• Synonyms: N'-(1-isobutyl-1H-pyrazol-5-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.212314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8391287
• LogD (pH = 7.4): 3.8391933
• Log P: 3.8391948
• Molar Refractivity: 124.4779 cm^3
• Polarizability: 42.719463 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.93
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8