1-ethyl-5-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 493936
• Molecular Formular: C15H22N4O4
• Molecular Mass: 322.35958
• Monoisotopic Mass: 322.1641052
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCN1C(=O)OCC1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCN1CCOC1=O)C(=O)O
• InChI: InChI=1S/C15H22N4O4/c1-2-19-12-4-3-10(9-11(12)13(17-19)14(20)21)16-5-6-18-7-8-23-15(18)22/h10,16H,2-9H2,1H3,(H,20,21)
• InChIKey: XXGQOASINNCMSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0453463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8227478
• LogD (pH = 7.4): -1.8258756
• Log P: -1.8220054
• Molar Refractivity: 94.1544 cm^3
• Polarizability: 31.579582 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.15
• LOG S: -2.73
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6