1,2-dimethyl-5-{[2-(thiophen-3-yl)-1H-imidazol-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 570408
• Molecular Formular: C17H16N4S
• Molecular Mass: 308.40074
• Monoisotopic Mass: 308.10956753
• SMILES: n1c(n(c2c1cc(Cn1c(c3cscc3)ncc1)cc2)C)C
• Canonical SMILES: Cn1c(C)nc2c1ccc(c2)Cn1ccnc1c1cscc1
• InChI: InChI=1S/C17H16N4S/c1-12-19-15-9-13(3-4-16(15)20(12)2)10-21-7-6-18-17(21)14-5-8-22-11-14/h3-9,11H,10H2,1-2H3
• InChIKey: FIOQBPVXNLMABK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-5-{[2-(thiophen-3-yl)-1H-imidazol-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1,2-dimethyl-5-{[2-(thiophen-3-yl)imidazol-1-yl]methyl}-1,3-benzodiazole
• Synonyms: 1,2-dimethyl-5-{[2-(3-thienyl)-1H-imidazol-1-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8972125
• LogD (pH = 7.4): 3.182819
• Log P: 3.241136
• Molar Refractivity: 98.9774 cm^3
• Polarizability: 35.276695 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.72
• LOG S: -3.77
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 3