1-{4-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase ID: 462404
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cccc4)CCC2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: CC(=O)c1[nH]c(c(c1C)C(=O)N1CCCC1c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H22N4O2/c1-11-17(12(2)21-18(11)13(3)25)20(26)24-10-6-9-16(24)19-22-14-7-4-5-8-15(14)23-19/h4-5,7-8,16,21H,6,9-10H2,1-3H3,(H,22,23)
• InChIKey: HVKYFWRLTNQICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• Synonyms: 1-(4-{[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.354014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1363225
• LogD (pH = 7.4): 2.2418203
• Log P: 2.243405
• Molar Refractivity: 100.2962 cm^3
• Polarizability: 38.683994 Å^3
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -3.9
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3