6-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 419232
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c12c(cnn1cc(cn2)CN1C(c2noc(c2)C)CCCC1)C(=O)O
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1cnc2n(c1)ncc2C(=O)O
• InChI: InChI=1S/C17H19N5O3/c1-11-6-14(20-25-11)15-4-2-3-5-21(15)9-12-7-18-16-13(17(23)24)8-19-22(16)10-12/h6-8,10,15H,2-5,9H2,1H3,(H,23,24)
• InChIKey: VNQDOZHZCROQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 6-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 6-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3961632
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9108919
• LogD (pH = 7.4): -1.5571432
• Log P: -0.8925791
• 摩尔折射率: 102.1419 cm^3
• 极化性: 33.977795 Å^3
• 极化表面积: 96.76 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: -0.48
• LOG S: -1.28
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 4