N-(1H-indazol-4-yl)-4-{[(propan-2-yl)carbamoyl]methyl}piperazine-1-carboxamide

• ChemBase ID: 487990
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: C(=O)(N1CCN(CC(=O)NC(C)C)CC1)Nc1c2c([nH]nc2)ccc1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(=O)Nc1cccc2c1cn[nH]2)C
• InChI: InChI=1S/C17H24N6O2/c1-12(2)19-16(24)11-22-6-8-23(9-7-22)17(25)20-14-4-3-5-15-13(14)10-18-21-15/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,21)(H,19,24)(H,20,25)
• InChIKey: HKQGICSYLCFEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-4-yl)-4-{[(propan-2-yl)carbamoyl]methyl}piperazine-1-carboxamide
• IUPAC Traditional name: N-(1H-indazol-4-yl)-4-[(isopropylcarbamoyl)methyl]piperazine-1-carboxamide
• Synonyms: N-1H-indazol-4-yl-4-[2-(isopropylamino)-2-oxoethyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.839671
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.19843005
• LogD (pH = 7.4): 0.15598324
• Log P: 0.16304398
• Molar Refractivity: 97.4272 cm^3
• Polarizability: 37.395 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.0
• LOG S: -2.56
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 4