6-[3-(2-methoxyphenoxy)propyl]-1H-indazole

• ChemBase ID: 493104
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: n1[nH]c2c(c1)ccc(c2)CCCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCCc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C17H18N2O2/c1-20-16-6-2-3-7-17(16)21-10-4-5-13-8-9-14-12-18-19-15(14)11-13/h2-3,6-9,11-12H,4-5,10H2,1H3,(H,18,19)
• InChIKey: MJIXXRLQHDGIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2-methoxyphenoxy)propyl]-1H-indazole
• IUPAC Traditional name: 6-[3-(2-methoxyphenoxy)propyl]-1H-indazole
• Synonyms: 6-[3-(2-methoxyphenoxy)propyl]-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.825714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4386456
• LogD (pH = 7.4): 3.4386663
• Log P: 3.4386683
• Molar Refractivity: 82.9681 cm^3
• Polarizability: 32.898937 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.12
• LOG S: -4.78
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 6