methyl 5-(3-hydroxypropanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 860540
• 分子式: C11H15N3O4
• 平均质量: 253.2545
• 单一同位素质量: 253.10625598
• SMILES: c1(nn2c(c1)CN(C(=O)CCO)CC2)C(=O)OC
• Canonical SMILES: OCCC(=O)N1CCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C11H15N3O4/c1-18-11(17)9-6-8-7-13(10(16)2-5-15)3-4-14(8)12-9/h6,15H,2-5,7H2,1H3
• InChIKey: BYRYGMCRKVWQCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(3-hydroxypropanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(3-hydroxypropanoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-(3-hydroxypropanoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.7711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0730351
• LogD (pH = 7.4): -1.0730349
• Log P: -1.0730349
• 摩尔折射率: 73.7387 cm^3
• 极化性: 23.856495 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -1.65
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4