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

• ChemBase ID: 313908
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1CCOCC1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1CCOCC1)C(=O)O
• InChI: InChI=1S/C16H25N3O3/c1-2-19-14-4-3-12(9-13(14)15(18-19)16(20)21)17-10-11-5-7-22-8-6-11/h11-12,17H,2-10H2,1H3,(H,20,21)
• InChIKey: JRJGWOXBEGDMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0469449
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0942941
• LogD (pH = 7.4): -1.0933708
• Log P: -1.0931942
• Molar Refractivity: 95.503 cm^3
• Polarizability: 32.13055 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -1.95
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5