N-[2-(1H-imidazol-4-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 480511
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc[nH]c1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H19N5O2/c22-15-7-13(10-21(15)9-12-1-4-17-5-2-12)16(23)19-6-3-14-8-18-11-20-14/h1-2,4-5,8,11,13H,3,6-7,9-10H2,(H,18,20)(H,19,23)
• InChIKey: NKKXNHMLDLVDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0279632
• LogD (pH = 7.4): -1.1829059
• Log P: -1.1292593
• Molar Refractivity: 84.1597 cm^3
• Polarizability: 32.28359 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.82
• LOG S: 0.06
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6