5-methyl-1-[4-(5-methylpyrimidin-2-yl)phenyl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 599032
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: n1c(cc(n1c1ccc(c2ncc(cn2)C)cc1)C)C(=O)O
• Canonical SMILES: Cc1cnc(nc1)c1ccc(cc1)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C16H14N4O2/c1-10-8-17-15(18-9-10)12-3-5-13(6-4-12)20-11(2)7-14(19-20)16(21)22/h3-9H,1-2H3,(H,21,22)
• InChIKey: TXIVLUBTOKIEOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[4-(5-methylpyrimidin-2-yl)phenyl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-1-[4-(5-methylpyrimidin-2-yl)phenyl]pyrazole-3-carboxylic acid
• 别名: 5-methyl-1-[4-(5-methylpyrimidin-2-yl)phenyl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1857448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69634795
• LogD (pH = 7.4): -0.49383032
• Log P: 2.7782762
• 摩尔折射率: 93.5702 cm^3
• 极化性: 31.75015 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.58
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3