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

• ChemBase编号: 679859
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nn2c(c1)CN(Cc1n(c3ncccn3)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C17H18N6O2/c1-25-16(24)15-10-14-12-21(8-9-23(14)20-15)11-13-4-2-7-22(13)17-18-5-3-6-19-17/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: AYEGYJNPOADULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]-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): 0.5961931
• LogD (pH = 7.4): 1.589431
• Log P: 1.6415746
• 摩尔折射率: 113.9187 cm^3
• 极化性: 34.797462 Å^3
• 极化表面积: 78.07 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: 1.17
• LOG S: -1.66
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5