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

• ChemBase编号: 594921
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1c(n3ncnc3)cccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C18H18N6O3/c25-17(26)6-5-13-9-14-10-22(7-8-23(14)21-13)18(27)15-3-1-2-4-16(15)24-12-19-11-20-24/h1-4,9,11-12H,5-8,10H2,(H,25,26)
• InChIKey: XICKBHTZPXKHDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8066556
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1778958
• LogD (pH = 7.4): -2.7362726
• Log P: 0.41725597
• 摩尔折射率: 109.3749 cm^3
• 极化性: 36.64598 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.3
• LOG S: -2.07
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5