1-ethyl-5-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 514766
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12c(nn(c1CCC(N1CC(C1)OCc1c(C)cccc1)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CC(C1)OCc1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-3-24-19-9-8-16(10-18(19)20(22-24)21(25)26)23-11-17(12-23)27-13-15-7-5-4-6-14(15)2/h4-7,16-17H,3,8-13H2,1-2H3,(H,25,26)
• InChIKey: QVVNYIYIBSDKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-ethyl-5-{3-[(2-methylbenzyl)oxy]azetidin-1-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9276156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71358573
• LogD (pH = 7.4): 0.26375294
• Log P: 0.7217997
• Molar Refractivity: 115.9027 cm^3
• Polarizability: 39.775085 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: 2.87
• LOG S: -4.34
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6