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

• ChemBase ID: 819535
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: c12c(nn(c1CCC(C2)N(CCC(=O)NC)C)CC(C)C)C(=O)O
• Canonical SMILES: CNC(=O)CCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)O)C
• InChI: InChI=1S/C17H28N4O3/c1-11(2)10-21-14-6-5-12(20(4)8-7-15(22)18-3)9-13(14)16(19-21)17(23)24/h11-12H,5-10H2,1-4H3,(H,18,22)(H,23,24)
• InChIKey: GANHMTKUBMCOGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{methyl[2-(methylcarbamoyl)ethyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-{methyl[2-(methylcarbamoyl)ethyl]amino}-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-isobutyl-5-{methyl[3-(methylamino)-3-oxopropyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.989663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3729323
• LogD (pH = 7.4): -1.3757355
• Log P: -1.3722805
• Molar Refractivity: 104.0027 cm^3
• Polarizability: 35.221077 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.76
• LOG S: -2.3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7