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

• ChemBase编号: 473745
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)C(CC)C)C2
• Canonical SMILES: CCC(C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O)C
• InChI: InChI=1S/C14H21N3O3/c1-3-10(2)14(20)16-6-7-17-12(9-16)8-11(15-17)4-5-13(18)19/h8,10H,3-7,9H2,1-2H3,(H,18,19)
• InChIKey: ZQDPNONXQZLBQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.79
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.70052224
• LogD (pH = 7.4): -2.2808852
• Log P: 0.9621969
• 摩尔折射率: 84.971 cm^3
• 极化性: 28.431585 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.845357
• 质子受体: 4