1-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea

• ChemBase ID: 829081
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccc1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H24N6O2/c1-26-18(13-16(24-26)14-7-3-2-4-8-14)23-20(27)21-12-11-17-22-19(28-25-17)15-9-5-6-10-15/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H2,21,23,27)
• InChIKey: XORAAYIYDAAJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(2-methyl-5-phenylpyrazol-3-yl)urea
• Synonyms: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.274403
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6012294
• LogD (pH = 7.4): 3.6012957
• Log P: 3.6012971
• Molar Refractivity: 117.896 cm^3
• Polarizability: 40.808025 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.99
• LOG S: -4.53
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 6