5-(1-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-2-yl)thiophene-2-carboxylic acid

• ChemBase编号: 624925
• 分子式: C14H9N5O2S
• 平均质量: 311.31856
• 单一同位素质量: 311.04769555
• SMILES: c1(c2n(nc1)cccn2)n1c(c2sc(cc2)C(=O)O)ncc1
• Canonical SMILES: OC(=O)c1ccc(s1)c1nccn1c1cnn2c1nccc2
• InChI: InChI=1S/C14H9N5O2S/c20-14(21)11-3-2-10(22-11)13-16-5-7-18(13)9-8-17-19-6-1-4-15-12(9)19/h1-8H,(H,20,21)
• InChIKey: KULZUZXFUALASS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-2-yl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-(1-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazol-2-yl)thiophene-2-carboxylic acid
• 别名: 5-(1-pyrazolo[1,5-a]pyrimidin-3-yl-1H-imidazol-2-yl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1819944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3265864
• LogD (pH = 7.4): -1.1618042
• Log P: 0.79934996
• 摩尔折射率: 110.7538 cm^3
• 极化性: 30.797297 Å^3
• 极化表面积: 85.31 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: 2.07
• LOG S: -3.24
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 3