5-{[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 668380
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1noc(c1)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1noc(c1)C)C(=O)O)C
• InChI: InChI=1S/C17H24N4O3/c1-10(2)9-21-15-5-4-12(7-14(15)16(19-21)17(22)23)18-8-13-6-11(3)24-20-13/h6,10,12,18H,4-5,7-9H2,1-3H3,(H,22,23)
• InChIKey: KYNMGVQWNAMDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-{[(5-methyl-1,2-oxazol-3-yl)methyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-isobutyl-5-{[(5-methylisoxazol-3-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.056086
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25814223
• LogD (pH = 7.4): -0.3234486
• Log P: -0.25926703
• Molar Refractivity: 101.8872 cm^3
• Polarizability: 33.99936 Å^3
• Polar Surface Area: 93.18 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: 1.32
• LOG S: -2.75
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 6