1-(1H-indazol-7-yl)-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}urea

• ChemBase ID: 595358
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: n1c(noc1CCNC(=O)Nc1c2[nH]ncc2ccc1)C(C)C
• Canonical SMILES: O=C(Nc1cccc2c1[nH]nc2)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C15H18N6O2/c1-9(2)14-19-12(23-21-14)6-7-16-15(22)18-11-5-3-4-10-8-17-20-13(10)11/h3-5,8-9H,6-7H2,1-2H3,(H,17,20)(H2,16,18,22)
• InChIKey: POFSWACVXYIKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-7-yl)-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• IUPAC Traditional name: 1-(1H-indazol-7-yl)-3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]urea
• Synonyms: N-1H-indazol-7-yl-N'-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.491195
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2718897
• LogD (pH = 7.4): 2.2715776
• Log P: 2.27192
• Molar Refractivity: 87.5904 cm^3
• Polarizability: 32.66194 Å^3
• Polar Surface Area: 108.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.45
• LOG S: -2.72
• Polar Surface Area: 108.73 Å^2
• Rotatable Bonds: 5