4-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase ID: 319845
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c12C(N(Cc3c4c(non4)ccc3)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CC1N(CCc2c1nc[nH]2)Cc1cccc2c1non2
• InChI: InChI=1S/C20H19N5O/c1-2-5-14(6-3-1)11-18-20-16(21-13-22-20)9-10-25(18)12-15-7-4-8-17-19(15)24-26-23-17/h1-8,13,18H,9-12H2,(H,21,22)
• InChIKey: JPIBRQPOJUQUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-({4-benzyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2,1,3-benzoxadiazole
• Synonyms: 4-[(4-benzyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.996245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5161632
• LogD (pH = 7.4): 2.7864518
• Log P: 2.9084191
• Molar Refractivity: 100.1331 cm^3
• Polarizability: 38.82579 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -4.32
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4