4-benzyl-5-[(3-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 598063
• Molecular Formular: C19H21N3S
• Molecular Mass: 323.45514
• Monoisotopic Mass: 323.14561869
• SMILES: c12C(N(Cc3c(ccs3)C)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: Cc1ccsc1CN1CCc2c(C1Cc1ccccc1)nc[nH]2
• InChI: InChI=1S/C19H21N3S/c1-14-8-10-23-18(14)12-22-9-7-16-19(21-13-20-16)17(22)11-15-5-3-2-4-6-15/h2-6,8,10,13,17H,7,9,11-12H2,1H3,(H,20,21)
• InChIKey: XSHIXCGMPMWBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-[(3-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-benzyl-5-[(3-methylthiophen-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-benzyl-5-[(3-methyl-2-thienyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.996243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5297441
• LogD (pH = 7.4): 3.0771263
• Log P: 3.984699
• Molar Refractivity: 95.9874 cm^3
• Polarizability: 36.589924 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.7
• LOG S: -4.72
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4