1-[1-(cyclohex-1-en-1-yl)ethyl]-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)urea

• ChemBase ID: 313916
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: c1(c(nn(c1)CC)C)NC(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CCn1nc(c(c1)NC(=O)NC(C1=CCCCC1)C)C
• InChI: InChI=1S/C15H24N4O/c1-4-19-10-14(12(3)18-19)17-15(20)16-11(2)13-8-6-5-7-9-13/h8,10-11H,4-7,9H2,1-3H3,(H2,16,17,20)
• InChIKey: UEULOPKUSSQBCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(cyclohex-1-en-1-yl)ethyl]-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)urea
• IUPAC Traditional name: 1-[1-(cyclohex-1-en-1-yl)ethyl]-3-(1-ethyl-3-methylpyrazol-4-yl)urea
• Synonyms: N-(1-cyclohex-1-en-1-ylethyl)-N'-(1-ethyl-3-methyl-1H-pyrazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.280113
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2201338
• LogD (pH = 7.4): 2.2203002
• Log P: 2.2203574
• Molar Refractivity: 93.6747 cm^3
• Polarizability: 30.438318 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.31
• LOG S: -4.04
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4