methyl 5-[5-(methoxymethyl)furan-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 523534
• 分子式: C15H17N3O5
• 平均质量: 319.31258
• 单一同位素质量: 319.11682066
• SMILES: c1(nn2c(c1)CN(C(=O)c1oc(cc1)COC)CC2)C(=O)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C15H17N3O5/c1-21-9-11-3-4-13(23-11)14(19)17-5-6-18-10(8-17)7-12(16-18)15(20)22-2/h3-4,7H,5-6,8-9H2,1-2H3
• InChIKey: UONQFEZFCQOCBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[5-(methoxymethyl)furan-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[5-(methoxymethyl)furan-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[5-(methoxymethyl)-2-furoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2173992
• LogD (pH = 7.4): 0.21739939
• Log P: 0.21739939
• 摩尔折射率: 91.8431 cm^3
• 极化性: 30.188047 Å^3
• 极化表面积: 86.8 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: 0
• Log P: 0.45
• LOG S: -1.91
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5