2-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]propyl}pyrazine

• ChemBase ID: 546658
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: c1(c2n(C(Cc3nccnc3)C)ccn2)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)c1nccn1C(Cc1cnccn1)C
• InChI: InChI=1S/C20H20N4O/c1-13-4-5-18-17(10-13)15(3)19(25-18)20-23-8-9-24(20)14(2)11-16-12-21-6-7-22-16/h4-10,12,14H,11H2,1-3H3
• InChIKey: KFKBEDOTGXELJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]propyl}pyrazine
• IUPAC Traditional name: 2-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]propyl}pyrazine
• Synonyms: 2-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]propyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1478388
• LogD (pH = 7.4): 3.2321649
• Log P: 3.2333772
• Molar Refractivity: 106.7069 cm^3
• Polarizability: 38.520756 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -3.8
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4