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

• ChemBase编号: 352133
• 分子式: C12H13N5O2
• 平均质量: 259.26392
• 单一同位素质量: 259.10692468
• SMILES: c1(nn2c(c1)CN(c1ncccn1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)c1ncccn1
• InChI: InChI=1S/C12H13N5O2/c1-19-11(18)10-7-9-8-16(5-6-17(9)15-10)12-13-3-2-4-14-12/h2-4,7H,5-6,8H2,1H3
• InChIKey: KDXZUTKETMOELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(pyrimidin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(pyrimidin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-pyrimidin-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): 0.9248267
• LogD (pH = 7.4): 0.9266783
• Log P: 0.92670196
• 摩尔折射率: 80.1747 cm^3
• 极化性: 25.299353 Å^3
• 极化表面积: 73.14 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: 0.88
• LOG S: -1.84
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3