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

• ChemBase编号: 505320
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c12n(nc(c1)CN1CCN(c3nccs3)CC1)CCN(C(=O)OCC)C2
• Canonical SMILES: CCOC(=O)N1CCn2c(C1)cc(n2)CN1CCN(CC1)c1nccs1
• InChI: InChI=1S/C17H24N6O2S/c1-2-25-17(24)22-8-9-23-15(13-22)11-14(19-23)12-20-4-6-21(7-5-20)16-18-3-10-26-16/h3,10-11H,2,4-9,12-13H2,1H3
• InChIKey: FLDMQBPMHOSJLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC传统名: ethyl 2-{[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• 别名: ethyl 2-{[4-(1,3-thiazol-2-yl)-1-piperazinyl]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9059307
• LogD (pH = 7.4): 1.3867593
• Log P: 1.3981235
• 摩尔折射率: 111.3068 cm^3
• 极化性: 37.928215 Å^3
• 极化表面积: 66.73 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: -0.59
• LOG S: -1.74
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5