ethyl 4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)piperidine-1-carboxylate

• ChemBase编号: 530584
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(c2n(C3CCN(C(=O)OCC)CC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H24N6O2/c1-2-25-17(24)21-7-3-13(4-8-21)22-9-6-19-16(22)15-11-14-12-18-5-10-23(14)20-15/h6,9,11,13,18H,2-5,7-8,10,12H2,1H3
• InChIKey: SMZNAFAHISPXRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)piperidine-1-carboxylate
• 别名: ethyl 4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9232483
• LogD (pH = 7.4): -0.114625014
• Log P: 0.45355704
• 摩尔折射率: 114.7935 cm^3
• 极化性: 36.38736 Å^3
• 极化表面积: 77.21 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: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -1.18
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4