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

• ChemBase编号: 528808
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: c1(nn2c(c1)CN(c1nccc(C#N)c1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)c1nccc(c1)C#N
• InChI: InChI=1S/C14H13N5O2/c1-21-14(20)12-7-11-9-18(4-5-19(11)17-12)13-6-10(8-15)2-3-16-13/h2-3,6-7H,4-5,9H2,1H3
• InChIKey: WWMOKCIPPAAVLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4041456
• LogD (pH = 7.4): 1.4043056
• Log P: 1.4043076
• 摩尔折射率: 87.4426 cm^3
• 极化性: 28.004938 Å^3
• 极化表面积: 84.04 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: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.62
• 极化表面积: 84.04 Å^2
• 可自由旋转的化学键: 3