1-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 435896
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(nc2c([nH]1)cccc2)C1N(C(=O)Cn2c(ncc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C22H21N5O/c28-20(15-26-14-12-23-22(26)16-7-2-1-3-8-16)27-13-6-11-19(27)21-24-17-9-4-5-10-18(17)25-21/h1-5,7-10,12,14,19H,6,11,13,15H2,(H,24,25)
• InChIKey: QNIVVUREJVYZTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(2-phenylimidazol-1-yl)ethanone
• Synonyms: 2-{1-[(2-phenyl-1H-imidazol-1-yl)acetyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3906355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2537763
• LogD (pH = 7.4): 2.9030004
• Log P: 2.9232664
• Molar Refractivity: 116.8477 cm^3
• Polarizability: 42.874046 Å^3
• Polar Surface Area: 66.81 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: 2.61
• LOG S: -4.14
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4