N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 549796
• 分子式: C15H15N7O2
• 平均质量: 325.3253
• 单一同位素质量: 325.12872276
• SMILES: c1(nc(on1)CNC(=O)c1c2n(nc1)CCCC2)c1ncccn1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C15H15N7O2/c23-15(10-8-19-22-7-2-1-4-11(10)22)18-9-12-20-14(21-24-12)13-16-5-3-6-17-13/h3,5-6,8H,1-2,4,7,9H2,(H,18,23)
• InChIKey: JJRZDLSFWHZWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.238997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7720592
• LogD (pH = 7.4): 0.77209646
• Log P: 0.7720975
• 摩尔折射率: 118.3856 cm^3
• 极化性: 30.966347 Å^3
• 极化表面积: 111.62 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: 7
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.13
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 4