5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 777323
• 分子式: C17H15N5O4
• 平均质量: 353.3321
• 单一同位素质量: 353.11240399
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(c3nc(on3)C)ccc1)CC2)C(=O)O
• Canonical SMILES: Cc1onc(n1)c1cccc(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C17H15N5O4/c1-10-18-15(20-26-10)11-3-2-4-12(7-11)16(23)21-5-6-22-13(9-21)8-14(19-22)17(24)25/h2-4,7-8H,5-6,9H2,1H3,(H,24,25)
• InChIKey: ZMFLEGQEDYZRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.164546
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9784796
• LogD (pH = 7.4): -2.1665633
• Log P: 1.3357112
• 摩尔折射率: 113.7064 cm^3
• 极化性: 33.95542 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.69
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 3