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

• ChemBase ID: 751440
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: C1(C(=O)N(Cc2nc(c[nH]2)C)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C17H21N5O2/c1-12-8-19-15(20-12)11-21(2)17(24)14-7-16(23)22(10-14)9-13-3-5-18-6-4-13/h3-6,8,14H,7,9-11H2,1-2H3,(H,19,20)
• InChIKey: JIWNHXICSLZEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 34.043877 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.999558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7576181
• LogD (pH = 7.4): -1.0403666
• Log P: -1.0195314
• Molar Refractivity: 88.7977 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: -1.3
• LOG S: -0.49