4-chloro-3-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}-1-methyl-1H-indazole

• ChemBase ID: 408344
• Molecular Formular: C17H24ClN3O2
• Molecular Mass: 337.84436
• Monoisotopic Mass: 337.1557047
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H24ClN3O2/c1-20-16-5-3-4-14(18)17(16)15(19-20)12-21-8-6-13(7-9-21)23-11-10-22-2/h3-5,13H,6-12H2,1-2H3
• InChIKey: YBSCQIDDLGUPDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}-1-methyl-1H-indazole
• IUPAC Traditional name: 4-chloro-3-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}-1-methylindazole
• Synonyms: 4-chloro-3-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}-1-methyl-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.20650062
• LogD (pH = 7.4): 1.726757
• Log P: 1.9611077
• Molar Refractivity: 103.6334 cm^3
• Polarizability: 37.03035 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -2.27
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 6