N-[3-(1H-indazol-1-yl)propyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase ID: 479716
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C1(=O)N(CCC1C(=O)NCCCn1ncc2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c26-20(18-11-14-24(21(18)27)17-8-2-1-3-9-17)22-12-6-13-25-19-10-5-4-7-16(19)15-23-25/h1-5,7-10,15,18H,6,11-14H2,(H,22,26)
• InChIKey: VPERPSPSIHPGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-2-oxo-1-phenyl-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.128428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7618425
• LogD (pH = 7.4): 1.7618551
• Log P: 1.7618561
• Molar Refractivity: 114.1283 cm^3
• Polarizability: 40.64478 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -4.71
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6