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

• ChemBase编号: 779674
• 分子式: C12H19N3O4
• 平均质量: 269.29696
• 单一同位素质量: 269.1375561
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(CO)CO
• Canonical SMILES: OCC(N1CCn2c(C1)cc(n2)CCC(=O)O)CO
• InChI: InChI=1S/C12H19N3O4/c16-7-11(8-17)14-3-4-15-10(6-14)5-9(13-15)1-2-12(18)19/h5,11,16-17H,1-4,6-8H2,(H,18,19)
• InChIKey: GKIKBDIHKMDELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1,3-dihydroxypropan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(1,3-dihydroxypropan-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-{5-[2-hydroxy-1-(hydroxymethyl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6591487
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.694531
• LogD (pH = 7.4): -4.5194297
• Log P: -3.6621222
• 摩尔折射率: 79.1522 cm^3
• 极化性: 26.278452 Å^3
• 极化表面积: 98.82 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: 6
• 质子供体: 3
• Log P: -0.63
• LOG S: -2.7
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6