2-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 778109
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1CN1CCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H23N5O/c1-24-12-11-22-10-8-19-17(22)13-23-9-4-7-16(23)18-20-14-5-2-3-6-15(14)21-18/h2-3,5-6,8,10,16H,4,7,9,11-13H2,1H3,(H,20,21)
• InChIKey: TUEQYNMKFPZNHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}pyrrolidin-2-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.400614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92318714
• LogD (pH = 7.4): 1.7179108
• Log P: 1.747691
• Molar Refractivity: 92.9591 cm^3
• Polarizability: 37.198135 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -2.02
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6