3-(1H-indazol-7-yl)-1-(oxan-4-yl)urea

• ChemBase ID: 474909
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: C(=O)(Nc1c2[nH]ncc2ccc1)NC1CCOCC1
• Canonical SMILES: O=C(Nc1cccc2c1[nH]nc2)NC1CCOCC1
• InChI: InChI=1S/C13H16N4O2/c18-13(15-10-4-6-19-7-5-10)16-11-3-1-2-9-8-14-17-12(9)11/h1-3,8,10H,4-7H2,(H,14,17)(H2,15,16,18)
• InChIKey: WYLMSGFZXUMEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indazol-7-yl)-1-(oxan-4-yl)urea
• IUPAC Traditional name: 3-(1H-indazol-7-yl)-1-(oxan-4-yl)urea
• Synonyms: N-1H-indazol-7-yl-N'-(tetrahydro-2H-pyran-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.490584
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.38530448
• LogD (pH = 7.4): 0.38499084
• Log P: 0.38533467
• Molar Refractivity: 72.985 cm^3
• Polarizability: 27.985655 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.87
• LOG S: -1.84
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 2