1-(2-methylpropyl)-2-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 723306
• Molecular Formular: C20H24N4
• Molecular Mass: 320.43136
• Monoisotopic Mass: 320.20009679
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CC(C1)c1ccncc1
• Canonical SMILES: CC(Cn1c(CN2CC(C2)c2ccncc2)nc2c1cccc2)C
• InChI: InChI=1S/C20H24N4/c1-15(2)11-24-19-6-4-3-5-18(19)22-20(24)14-23-12-17(13-23)16-7-9-21-10-8-16/h3-10,15,17H,11-14H2,1-2H3
• InChIKey: ZFXCSIBLNGJQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-2-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(2-methylpropyl)-2-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}-1,3-benzodiazole
• Synonyms: 1-isobutyl-2-{[3-(4-pyridinyl)-1-azetidinyl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5733875
• LogD (pH = 7.4): 2.9081209
• Log P: 3.0259364
• Molar Refractivity: 96.73 cm^3
• Polarizability: 38.774593 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.74
• LOG S: -2.42
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5