2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 836857
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C21H22N4O/c26-20(24-13-5-9-18(24)16-6-3-4-12-22-16)14-25-19-8-2-1-7-17(19)23-21(25)15-10-11-15/h1-4,6-8,12,15,18H,5,9-11,13-14H2
• InChIKey: LRVFMAMTZLDBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-cyclopropyl-1,3-benzodiazol-1-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-cyclopropyl-1-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2484844
• LogD (pH = 7.4): 2.6998172
• Log P: 2.7104602
• Molar Refractivity: 98.6251 cm^3
• Polarizability: 39.593987 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.57
• LOG S: -2.62
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4