6-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyrazine-2-carboxylic acid

• ChemBase编号: 596576
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)c1nc(C(=O)O)cnc1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1cncc(n1)C(=O)O
• InChI: InChI=1S/C16H14N4O3/c1-23-13-4-2-11(3-5-13)9-20-10-12(6-18-20)14-7-17-8-15(19-14)16(21)22/h2-8,10H,9H2,1H3,(H,21,22)
• InChIKey: PDZVBMCKYSKSFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyrazine-2-carboxylic acid
• IUPAC传统名: 6-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}pyrazine-2-carboxylic acid
• 别名: 6-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.418337
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46446678
• LogD (pH = 7.4): -1.790081
• Log P: 1.6090719
• 摩尔折射率: 93.3718 cm^3
• 极化性: 32.515606 Å^3
• 极化表面积: 90.13 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.98
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 5