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

• ChemBase编号: 650867
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(nn2c(c1)CN(Cc1c(=O)c3c(oc1)ccc(c3)C)CC2)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)CN1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C18H17N3O4/c1-11-2-3-16-14(6-11)17(22)12(10-25-16)8-20-4-5-21-13(9-20)7-15(19-21)18(23)24/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,23,24)
• InChIKey: SFOPWAOKQNIASO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9021916
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40528414
• LogD (pH = 7.4): -1.4964405
• Log P: 0.26470655
• 摩尔折射率: 102.4966 cm^3
• 极化性: 34.23894 Å^3
• 极化表面积: 84.66 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: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3