1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}urea

• ChemBase ID: 462678
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: c1(nc(on1)CCNC(=O)Nc1cn(nc1)C(C)C)c1ncccc1
• Canonical SMILES: O=C(Nc1cnn(c1)C(C)C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H19N7O2/c1-11(2)23-10-12(9-19-23)20-16(24)18-8-6-14-21-15(22-25-14)13-5-3-4-7-17-13/h3-5,7,9-11H,6,8H2,1-2H3,(H2,18,20,24)
• InChIKey: JEHHSTPVAFJVIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• IUPAC Traditional name: 1-(1-isopropylpyrazol-4-yl)-3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• Synonyms: N-(1-isopropyl-1H-pyrazol-4-yl)-N'-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: 1.26
• LOG S: -2.77
• Polar Surface Area: 110.76 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.4113655
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7835228
• LogD (pH = 7.4): 1.783501
• Log P: 1.7835422
• Molar Refractivity: 114.7025 cm^3
• Polarizability: 34.58066 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 6