1-ethyl-5-[(oxan-4-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 589142
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCOCC1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCOCC1)C(=O)O
• InChI: InChI=1S/C15H23N3O3/c1-2-18-13-4-3-11(16-10-5-7-21-8-6-10)9-12(13)14(17-18)15(19)20/h10-11,16H,2-9H2,1H3,(H,19,20)
• InChIKey: ALNHUGUZXYVMLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-[(oxan-4-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-(oxan-4-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-ethyl-5-(tetrahydro-2H-pyran-4-ylamino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0457745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5548897
• LogD (pH = 7.4): -1.5542763
• Log P: -1.5539129
• Molar Refractivity: 90.685 cm^3
• Polarizability: 30.297327 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.31
• LOG S: -1.6
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4