6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 445918
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c12c(cnn1cc(cn2)CN1CCC(Cc2nc(on2)C)CC1)C(=O)O
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1cnc2n(c1)ncc2C(=O)O
• InChI: InChI=1S/C17H20N6O3/c1-11-20-15(21-26-11)6-12-2-4-22(5-3-12)9-13-7-18-16-14(17(24)25)8-19-23(16)10-13/h7-8,10,12H,2-6,9H2,1H3,(H,24,25)
• InChIKey: SBKXJSFWLSQLJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.396969
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7228345
• LogD (pH = 7.4): -1.8188181
• Log P: -1.7242085
• 摩尔折射率: 105.625 cm^3
• 极化性: 34.90095 Å^3
• 极化表面积: 109.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.32
• 极化表面积: 109.65 Å^2
• 可自由旋转的化学键: 5