3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase ID: 580111
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H25N3O2/c1-12-7-8-17-16(9-12)18(22-21-17)20(24)23-10-15(11-23)25-19-13(2)5-4-6-14(19)3/h4-6,12,15H,7-11H2,1-3H3,(H,21,22)
• InChIKey: ZFOSMTDPDFAOGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC Traditional name: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole
• Synonyms: 3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-5-methyl-4,5,6,7-tetrahydro-2H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.242651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6676462
• LogD (pH = 7.4): 3.667685
• Log P: 3.667747
• Molar Refractivity: 98.4375 cm^3
• Polarizability: 36.89713 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -4.0
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3