3-[5-(morpholine-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 851966
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)C1OCCNC1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)C1CNCCO1
• InChI: InChI=1S/C14H20N4O4/c19-13(20)2-1-10-7-11-9-17(4-5-18(11)16-10)14(21)12-8-15-3-6-22-12/h7,12,15H,1-6,8-9H2,(H,19,20)
• InChIKey: BQMPOOYBWUCMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholine-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(morpholine-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-[5-(2-morpholinylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5496225
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6936285
• LogD (pH = 7.4): -3.8365178
• Log P: -3.6958404
• 摩尔折射率: 88.1227 cm^3
• 极化性: 29.986528 Å^3
• 极化表面积: 96.69 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: 2
• Log P: -2.15
• LOG S: -0.92
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4