6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 520914
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n12c(cc(n1)C(=O)O)ncc(c2)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: CC(c1cccc(c1)c1cnc2n(c1)nc(c2)C(=O)O)N1CCCC1
• InChI: InChI=1S/C19H20N4O2/c1-13(22-7-2-3-8-22)14-5-4-6-15(9-14)16-11-20-18-10-17(19(24)25)21-23(18)12-16/h4-6,9-13H,2-3,7-8H2,1H3,(H,24,25)
• InChIKey: QZAUJKPHXNZUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 6-{3-[1-(1-pyrrolidinyl)ethyl]phenyl}pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1192043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37508503
• LogD (pH = 7.4): 0.37465858
• Log P: 0.3760553
• 摩尔折射率: 106.2965 cm^3
• 极化性: 37.516926 Å^3
• 极化表面积: 70.73 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: 1.29
• LOG S: -2.75
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4