2-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase ID: 777442
• Molecular Formular: C20H20N4
• Molecular Mass: 316.3996
• Monoisotopic Mass: 316.16879666
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2c(C#N)cccc2)CCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C20H20N4/c1-14-8-9-17-18(11-14)23-20(22-17)19-7-4-10-24(19)13-16-6-3-2-5-15(16)12-21/h2-3,5-6,8-9,11,19H,4,7,10,13H2,1H3,(H,22,23)
• InChIKey: WEWDDXFRYUJORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}benzonitrile
• Synonyms: 2-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.613703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9827793
• LogD (pH = 7.4): 3.9381385
• Log P: 3.9858117
• Molar Refractivity: 95.4999 cm^3
• Polarizability: 37.898346 Å^3
• Polar Surface Area: 55.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -3.36
• Polar Surface Area: 55.71 Å^2
• Rotatable Bonds: 3