N1-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-N3-methylpyrrolidine-1,3-dicarboxamide

• ChemBase ID: 719605
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1c(n(c2c1cc(NC(=O)N1CC(C(=O)NC)CC1)cc2)CC)CC
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)Nc1ccc2c(c1)nc(n2CC)CC
• InChI: InChI=1S/C18H25N5O2/c1-4-16-21-14-10-13(6-7-15(14)23(16)5-2)20-18(25)22-9-8-12(11-22)17(24)19-3/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,19,24)(H,20,25)
• InChIKey: UGCISDYCISLUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(1,2-diethyl-1H-1,3-benzodiazol-5-yl)-N3-methylpyrrolidine-1,3-dicarboxamide
• IUPAC Traditional name: N1-(1,2-diethyl-1,3-benzodiazol-5-yl)-N3-methylpyrrolidine-1,3-dicarboxamide
• Synonyms: N~1~-(1,2-diethyl-1H-benzimidazol-5-yl)-N~3~-methylpyrrolidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 37.550526 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.876938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6537371
• LogD (pH = 7.4): 1.2004513
• Log P: 1.2162884
• Molar Refractivity: 97.3603 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 0.57
• LOG S: -2.19