2-methyl-4-(4-{1-[(5-methylpyrazin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)but-3-yn-2-ol

• ChemBase编号: 721045
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1(c(ncc1)c1ccc(C#CC(O)(C)C)cc1)Cc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)Cn1ccnc1c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C20H20N4O/c1-15-12-23-18(13-22-15)14-24-11-10-21-19(24)17-6-4-16(5-7-17)8-9-20(2,3)25/h4-7,10-13,25H,14H2,1-3H3
• InChIKey: SEEYSVPTMLFQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{1-[(5-methylpyrazin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(4-{1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl}phenyl)but-3-yn-2-ol
• 别名: 2-methyl-4-(4-{1-[(5-methylpyrazin-2-yl)methyl]-1H-imidazol-2-yl}phenyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4208382
• LogD (pH = 7.4): 1.9880868
• Log P: 2.0088384
• 摩尔折射率: 104.884 cm^3
• 极化性: 37.458714 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.83
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5