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

• ChemBase编号: 417133
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: c1(nn2c(c1)CN(Cc1cc3c(c(c1)OC)OCO3)CC2)C(=O)O
• Canonical SMILES: COc1cc(CN2CCn3c(C2)cc(n3)C(=O)O)cc2c1OCO2
• InChI: InChI=1S/C16H17N3O5/c1-22-13-4-10(5-14-15(13)24-9-23-14)7-18-2-3-19-11(8-18)6-12(17-19)16(20)21/h4-6H,2-3,7-9H2,1H3,(H,20,21)
• InChIKey: AHGWROZNHPOVLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1381662
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3725955
• LogD (pH = 7.4): -1.8722386
• Log P: -1.3626536
• 摩尔折射率: 95.1395 cm^3
• 极化性: 32.22922 Å^3
• 极化表面积: 86.05 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: 1.72
• LOG S: -3.08
• 极化表面积: 86.05 Å^2
• 可自由旋转的化学键: 4