1-(1H-indazol-7-yl)-3-pentylurea

• ChemBase ID: 402819
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: c12c(NC(=O)NCCCCC)cccc2cn[nH]1
• Canonical SMILES: CCCCCNC(=O)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C13H18N4O/c1-2-3-4-8-14-13(18)16-11-7-5-6-10-9-15-17-12(10)11/h5-7,9H,2-4,8H2,1H3,(H,15,17)(H2,14,16,18)
• InChIKey: ISRDXWRUJRZDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-7-yl)-3-pentylurea
• IUPAC Traditional name: 1-(1H-indazol-7-yl)-3-pentylurea
• Synonyms: N-1H-indazol-7-yl-N'-pentylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4912615
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.1925862
• LogD (pH = 7.4): 2.192273
• Log P: 2.1926162
• Molar Refractivity: 72.9841 cm^3
• Polarizability: 28.024342 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.84
• LOG S: -3.42
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5