methyl 5-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 390327
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(nn2c(c1)CN(Cc1nc(cs1)C(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C15H20N4O2S/c1-10(2)13-9-22-14(16-13)8-18-4-5-19-11(7-18)6-12(17-19)15(20)21-3/h6,9-10H,4-5,7-8H2,1-3H3
• InChIKey: OLHLFSVYULJERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(4-isopropyl-1,3-thiazol-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0581043
• LogD (pH = 7.4): 2.1109142
• Log P: 2.1116307
• 摩尔折射率: 96.0068 cm^3
• 极化性: 32.508705 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.37
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5