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

• ChemBase编号: 464217
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: n1(c(ncc1)c1ccc(n2cncc2)cc1)Cc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)Cn1ccnc1c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H16N6/c1-14-10-22-16(11-21-14)12-23-9-7-20-18(23)15-2-4-17(5-3-15)24-8-6-19-13-24/h2-11,13H,12H2,1H3
• InChIKey: MGOUOGQVIAWWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-5-methylpyrazine
• IUPAC传统名: 2-({2-[4-(imidazol-1-yl)phenyl]imidazol-1-yl}methyl)-5-methylpyrazine
• 别名: 2-({2-[4-(1H-imidazol-1-yl)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): 0.25232357
• LogD (pH = 7.4): 1.3100046
• Log P: 1.368357
• 摩尔折射率: 111.3276 cm^3
• 极化性: 35.830826 Å^3
• 极化表面积: 61.42 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: 1.0
• LOG S: -2.36
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4