5-[2-(2H-1,3-benzodioxol-5-yloxy)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 471984
• 分子式: C17H17N3O6
• 平均质量: 359.33338
• 单一同位素质量: 359.11173528
• SMILES: c1(nn2c(c1)CN(C(=O)C(Oc1cc3c(OCO3)cc1)C)CC2)C(=O)O
• Canonical SMILES: CC(C(=O)N1CCn2c(C1)cc(n2)C(=O)O)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N3O6/c1-10(26-12-2-3-14-15(7-12)25-9-24-14)16(21)19-4-5-20-11(8-19)6-13(18-20)17(22)23/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,22,23)
• InChIKey: CIOHSROICMPLFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1645133
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2405196
• LogD (pH = 7.4): -2.381301
• Log P: 1.0702077
• 摩尔折射率: 98.7909 cm^3
• 极化性: 33.90103 Å^3
• 极化表面积: 103.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.83
• 极化表面积: 103.12 Å^2
• 可自由旋转的化学键: 4