5-[3-(3-methylphenoxy)azetidin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 762404
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12c(nn(c1CCC(N1CC(C1)Oc1cc(ccc1)C)C2)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CC(C1)Oc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-3-9-24-19-8-7-15(11-18(19)20(22-24)21(25)26)23-12-17(13-23)27-16-6-4-5-14(2)10-16/h4-6,10,15,17H,3,7-9,11-13H2,1-2H3,(H,25,26)
• InChIKey: PNOHVFGTBYQBFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-methylphenoxy)azetidin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-[3-(3-methylphenoxy)azetidin-1-yl]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 5-[3-(3-methylphenoxy)azetidin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9322755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1958042
• LogD (pH = 7.4): 0.8064778
• Log P: 1.2012267
• Molar Refractivity: 115.3228 cm^3
• Polarizability: 39.76431 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -4.57
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6