2-({5-[(benzyloxy)methyl]-4-phenyl-1H-imidazol-1-yl}methyl)-5-methylpyrazine

• ChemBase编号: 482705
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: n1(c(c(nc1)c1ccccc1)COCc1ccccc1)Cc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)Cn1cnc(c1COCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-18-12-25-21(13-24-18)14-27-17-26-23(20-10-6-3-7-11-20)22(27)16-28-15-19-8-4-2-5-9-19/h2-13,17H,14-16H2,1H3
• InChIKey: HKTIAPAPQYDLPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9631495
• LogD (pH = 7.4): 3.1310008
• Log P: 3.1337488
• 摩尔折射率: 109.099 cm^3
• 极化性: 43.43007 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.25
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7