3-{5-[2-(oxan-2-ylmethoxy)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 465764
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)COCC1OCCCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)COCC1CCCCO1
• InChI: InChI=1S/C17H25N3O5/c21-16(12-24-11-15-3-1-2-8-25-15)19-6-7-20-14(10-19)9-13(18-20)4-5-17(22)23/h9,15H,1-8,10-12H2,(H,22,23)
• InChIKey: JTZKPUQRYVBOAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(oxan-2-ylmethoxy)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(oxan-2-ylmethoxy)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-{5-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8453476
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6995786
• LogD (pH = 7.4): -3.2799408
• Log P: -0.036857773
• 摩尔折射率: 100.4777 cm^3
• 极化性: 34.67608 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.66
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 7