1-cyclohexyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea

• ChemBase ID: 403679
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: C(=O)(N(Cc1cn(nc1)C)C1CCCCC1)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cnn(c1)C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C21H25N5O2/c1-25-13-16(11-23-25)14-26(19-8-3-2-4-9-19)21(27)24-18-7-5-6-17(10-18)20-12-22-15-28-20/h5-7,10-13,15,19H,2-4,8-9,14H2,1H3,(H,24,27)
• InChIKey: AZIUCVPPTOMFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea
• IUPAC Traditional name: 1-cyclohexyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea
• Synonyms: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N'-[3-(1,3-oxazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.113299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7853982
• LogD (pH = 7.4): 2.7854824
• Log P: 2.7854843
• Molar Refractivity: 119.6444 cm^3
• Polarizability: 41.75495 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -4.02
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5