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

• ChemBase编号: 422993
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(cnn1cc(cn2)CN1CCC(CC1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnn2c1ncc(c2)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C18H19N5O2/c24-18(25)16-10-21-23-12-13(9-20-17(16)23)11-22-7-3-15(4-8-22)14-1-5-19-6-2-14/h1-2,5-6,9-10,12,15H,3-4,7-8,11H2,(H,24,25)
• InChIKey: XQOUZPJTJQQDLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 6-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 6-[(4-pyridin-4-ylpiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3918505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5292972
• LogD (pH = 7.4): -1.45055
• Log P: -1.4144915
• 摩尔折射率: 104.2012 cm^3
• 极化性: 35.201694 Å^3
• 极化表面积: 83.62 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: 6
• 质子供体: 1
• Log P: -0.65
• LOG S: 0.2
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 4