1-ethyl-5-{[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 413719
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(CCN(CC1)C)O)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(O)CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C17H28N4O3/c1-3-21-14-5-4-12(10-13(14)15(19-21)16(22)23)18-11-17(24)6-8-20(2)9-7-17/h12,18,24H,3-11H2,1-2H3,(H,22,23)
• InChIKey: LAZNKCSQAHLMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 3
• Log P: -0.3
• LOG S: -1.4
• Polar Surface Area: 90.62 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.0502267
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.3097034
• LogD (pH = 7.4): -3.6165276
• Log P: -2.4808776
• Molar Refractivity: 103.8425 cm^3
• Polarizability: 35.42376 Å^3
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 5