methyl 5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 598387
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(nn2c(c1)CN(Cc1c3n(nc1)cccn3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1cnn2c1nccc2
• InChI: InChI=1S/C15H16N6O2/c1-23-15(22)13-7-12-10-19(5-6-20(12)18-13)9-11-8-17-21-4-2-3-16-14(11)21/h2-4,7-8H,5-6,9-10H2,1H3
• InChIKey: NPMDWNLOGDHIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-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): -0.55239075
• LogD (pH = 7.4): 0.6032797
• Log P: 0.68450606
• 摩尔折射率: 105.3941 cm^3
• 极化性: 31.348877 Å^3
• 极化表面积: 77.55 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: 6
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.5
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4