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

• ChemBase编号: 442757
• 分子式: C16H18N8O2
• 平均质量: 354.36652
• 单一同位素质量: 354.15527186
• SMILES: c1(nc(on1)CNC(=O)CCc1nn2c(c1)CNCC2)c1ncccn1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H18N8O2/c25-13(3-2-11-8-12-9-17-6-7-24(12)22-11)20-10-14-21-16(23-26-14)15-18-4-1-5-19-15/h1,4-5,8,17H,2-3,6-7,9-10H2,(H,20,25)
• InChIKey: KDEWATMXIIMECO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.464828
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2979746
• LogD (pH = 7.4): -0.6160784
• Log P: -0.17745043
• 摩尔折射率: 125.2276 cm^3
• 极化性: 34.59099 Å^3
• 极化表面积: 123.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -1.84
• LOG S: -1.52
• 极化表面积: 123.65 Å^2
• 可自由旋转的化学键: 6