2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase ID: 644827
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC1c2c(n(nc2)c2ncccc2)CCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccn1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H18N6O3/c24-15(10-22-16(25)9-19-17(22)26)21-12-4-3-5-13-11(12)8-20-23(13)14-6-1-2-7-18-14/h1-2,6-8,12H,3-5,9-10H2,(H,19,26)(H,21,24)
• InChIKey: IKYQWYQMNGIDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC Traditional name: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• Synonyms: 2-(2,5-dioxoimidazolidin-1-yl)-N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.862427
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39198068
• LogD (pH = 7.4): -0.39188057
• Log P: -0.39186436
• Molar Refractivity: 92.0905 cm^3
• Polarizability: 34.597664 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.66
• LOG S: -2.35
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 4