1-cyclopentyl-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 370387
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CN(C(=O)C1)C1CCCC1)cc2)C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C20H26N4O2/c1-13-22-17-9-14(7-8-18(17)23(13)2)11-21-20(26)15-10-19(25)24(12-15)16-5-3-4-6-16/h7-9,15-16H,3-6,10-12H2,1-2H3,(H,21,26)
• InChIKey: GGTNCVKIBJPKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-cyclopentyl-N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.551533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4926036
• LogD (pH = 7.4): 1.1296728
• Log P: 1.1516261
• Molar Refractivity: 99.2331 cm^3
• Polarizability: 39.376995 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.83
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4