2-{1-[(5-methylpyrazin-2-yl)methyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase编号: 820191
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c1(n(Cc2ncc(nc2)C)ccn1)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1cnc(cn1)Cn1ccnc1c1ccccc1C(=O)O
• InChI: InChI=1S/C16H14N4O2/c1-11-8-19-12(9-18-11)10-20-7-6-17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,10H2,1H3,(H,21,22)
• InChIKey: QUQSWIKINXXTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylpyrazin-2-yl)methyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC传统名: 2-{1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl}benzoic acid
• 别名: 2-{1-[(5-methylpyrazin-2-yl)methyl]-1H-imidazol-2-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.0222776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12849884
• LogD (pH = 7.4): -1.3204356
• Log P: -0.060100757
• 摩尔折射率: 90.6354 cm^3
• 极化性: 31.067839 Å^3
• 极化表面积: 80.9 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.66
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4