1-cyclohexyl-3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(2-hydroxy-2-phenylethyl)urea

• ChemBase ID: 714048
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(c(nn(c1)C)C)NC(=O)N(CC(c1ccccc1)O)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)CC(c1ccccc1)O)Nc1cn(nc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-18(13-23(2)22-15)21-20(26)24(17-11-7-4-8-12-17)14-19(25)16-9-5-3-6-10-16/h3,5-6,9-10,13,17,19,25H,4,7-8,11-12,14H2,1-2H3,(H,21,26)
• InChIKey: DSCPRKPQXHRSRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(2-hydroxy-2-phenylethyl)urea
• IUPAC Traditional name: 1-cyclohexyl-3-(1,3-dimethylpyrazol-4-yl)-1-(2-hydroxy-2-phenylethyl)urea
• Synonyms: N-cyclohexyl-N'-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2-hydroxy-2-phenylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.18883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7771618
• LogD (pH = 7.4): 2.7773316
• Log P: 2.7774017
• Molar Refractivity: 114.4753 cm^3
• Polarizability: 39.04797 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.1
• LOG S: -4.45
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5