3-(2-ethyl-1H-imidazol-1-yl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 432670
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CCn2c(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C20H25N5O/c1-3-18-21-9-12-24(18)11-8-19(26)25-10-4-5-17(25)20-22-15-7-6-14(2)13-16(15)23-20/h6-7,9,12-13,17H,3-5,8,10-11H2,1-2H3,(H,22,23)
• InChIKey: JEQONCSRKOEQTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 2-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3162738
• LogD (pH = 7.4): 2.2730534
• Log P: 2.4725308
• Molar Refractivity: 100.5543 cm^3
• Polarizability: 39.79169 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.45
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5