3-(3-ethoxypropyl)-1-(1H-indazol-6-yl)urea

• ChemBase ID: 733323
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: n1[nH]c2c(c1)ccc(c2)NC(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)Nc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C13H18N4O2/c1-2-19-7-3-6-14-13(18)16-11-5-4-10-9-15-17-12(10)8-11/h4-5,8-9H,2-3,6-7H2,1H3,(H,15,17)(H2,14,16,18)
• InChIKey: ZGEGLHPTFTYJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethoxypropyl)-1-(1H-indazol-6-yl)urea
• IUPAC Traditional name: 3-(3-ethoxypropyl)-1-(1H-indazol-6-yl)urea
• Synonyms: N-(3-ethoxypropyl)-N'-1H-indazol-6-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8450165
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7939196
• LogD (pH = 7.4): 0.79392534
• Log P: 0.7939408
• Molar Refractivity: 75.167 cm^3
• Polarizability: 28.708632 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.47
• LOG S: -2.37
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6