3-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-6-methoxy-1H-indazole

• ChemBase ID: 681484
• Molecular Formular: C19H20ClN3O2
• Molecular Mass: 357.834
• Monoisotopic Mass: 357.12440458
• SMILES: c1(n[nH]c2c1ccc(c2)OC)CN1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2CN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN3O2/c1-24-15-6-7-16-17(10-15)21-22-18(16)11-23-8-9-25-19(12-23)13-2-4-14(20)5-3-13/h2-7,10,19H,8-9,11-12H2,1H3,(H,21,22)
• InChIKey: XBUMMDDURJRRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-6-methoxy-1H-indazole
• IUPAC Traditional name: 3-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-6-methoxy-1H-indazole
• Synonyms: 3-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-6-methoxy-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3735695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5427659
• LogD (pH = 7.4): 3.303986
• Log P: 3.3312895
• Molar Refractivity: 98.7189 cm^3
• Polarizability: 39.29928 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -3.61
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4