2-(1H-indazol-1-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 320786
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: n1(ncc2c1cccc2)CC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cn1ncc2c1cccc2
• InChI: InChI=1S/C18H18N4O/c23-18(13-22-16-8-2-1-6-14(16)12-20-22)21-11-5-9-17(21)15-7-3-4-10-19-15/h1-4,6-8,10,12,17H,5,9,11,13H2
• InChIKey: DXUKCYWWSQXHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-1-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(indazol-1-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 1-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7301197
• LogD (pH = 7.4): 1.7442199
• Log P: 1.7444029
• Molar Refractivity: 98.2091 cm^3
• Polarizability: 34.87136 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -1.77
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3