N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 393809
• Molecular Formular: C19H18ClN5O2
• Molecular Mass: 383.83152
• Monoisotopic Mass: 383.11490252
• SMILES: N1(C(=O)CC(C(=O)NCc2nc3c([nH]2)cc(cc3)Cl)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C19H18ClN5O2/c20-14-1-2-15-16(8-14)24-17(23-15)9-22-19(27)13-7-18(26)25(11-13)10-12-3-5-21-6-4-12/h1-6,8,13H,7,9-11H2,(H,22,27)(H,23,24)
• InChIKey: LQSVGOWFENZFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.098756
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4117241
• LogD (pH = 7.4): 0.6308612
• Log P: 0.6341953
• Molar Refractivity: 100.07 cm^3
• Polarizability: 39.792244 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -2.24
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5