6-{[4-(oxan-4-yl)piperazin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 826792
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c12c(cnn1cc(cn2)CN1CCN(C2CCOCC2)CC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnn2c1ncc(c2)CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H23N5O3/c23-17(24)15-10-19-22-12-13(9-18-16(15)22)11-20-3-5-21(6-4-20)14-1-7-25-8-2-14/h9-10,12,14H,1-8,11H2,(H,23,24)
• InChIKey: OFRBNCNNEPTSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(oxan-4-yl)piperazin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 6-{[4-(oxan-4-yl)piperazin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 6-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4690387
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6728866
• LogD (pH = 7.4): -2.6864243
• Log P: -2.6710646
• 摩尔折射率: 104.0981 cm^3
• 极化性: 35.468876 Å^3
• 极化表面积: 83.2 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: 7
• 质子供体: 1
• Log P: -0.22
• LOG S: -1.53
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 4