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

• ChemBase ID: 503524
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C1(C(=O)N(Cc2ccncc2)CCCn2cncc2)CN(C(=O)C1)C
• Canonical SMILES: O=C(N(Cc1ccncc1)CCCn1cncc1)C1CC(=O)N(C1)C
• InChI: InChI=1S/C18H23N5O2/c1-21-13-16(11-17(21)24)18(25)23(12-15-3-5-19-6-4-15)9-2-8-22-10-7-20-14-22/h3-7,10,14,16H,2,8-9,11-13H2,1H3
• InChIKey: YTKDJIGSCAMMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5056244
• LogD (pH = 7.4): -0.9334692
• Log P: -0.8631844
• Molar Refractivity: 94.1177 cm^3
• Polarizability: 35.955494 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.14
• LOG S: -0.73
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7