N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase ID: 470513
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: C1(=O)N(CCC1C(=O)NCCn1nnc2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H19N5O2/c25-18(15-10-12-23(19(15)26)14-6-2-1-3-7-14)20-11-13-24-17-9-5-4-8-16(17)21-22-24/h1-9,15H,10-13H2,(H,20,25)
• InChIKey: JYNCUMFKUBNZEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.122179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7068667
• LogD (pH = 7.4): 1.70687
• Log P: 1.7068708
• Molar Refractivity: 107.2479 cm^3
• Polarizability: 37.92864 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -3.62
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5