ethyl 2-{[2-(dimethylamino)ethyl]carbamoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase编号: 787709
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: c1(nn2c(c1)CN(C(=O)OCC)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CCOC(=O)N1CCn2c(C1)cc(n2)C(=O)NCCN(C)C
• InChI: InChI=1S/C14H23N5O3/c1-4-22-14(21)18-7-8-19-11(10-18)9-12(16-19)13(20)15-5-6-17(2)3/h9H,4-8,10H2,1-3H3,(H,15,20)
• InChIKey: RCRAUGSBZOUHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[2-(dimethylamino)ethyl]carbamoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC传统名: ethyl 2-{[2-(dimethylamino)ethyl]carbamoyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• 别名: ethyl 2-({[2-(dimethylamino)ethyl]amino}carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

理论计算性质

JChem

• Acid pKa: 14.0441885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1149673
• LogD (pH = 7.4): -1.3663837
• Log P: -0.22721654
• 摩尔折射率: 93.6782 cm^3
• 极化性: 31.163172 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.05
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6