2-methyl-5-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrazine

• ChemBase编号: 725422
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)Cn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-14-9-21-17(10-20-14)11-23-13-22-18(15-5-3-2-4-6-15)19(23)16-7-8-24-12-16/h2-6,9-10,13,16H,7-8,11-12H2,1H3
• InChIKey: PPVUCFIVDNRUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrazine
• IUPAC传统名: 2-methyl-5-{[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]methyl}pyrazine
• 别名: 2-methyl-5-{[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0368623
• LogD (pH = 7.4): 1.4637533
• Log P: 1.4750261
• 摩尔折射率: 92.0366 cm^3
• 极化性: 36.68273 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.65
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4