methyl 1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}aziridine-2-carboxylate

• ChemBase编号: 644864
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: N1(C(C1)C(=O)OC)C(=O)c1nn2c(c1)CN(CC2)C
• Canonical SMILES: COC(=O)C1CN1C(=O)c1nn2c(c1)CN(CC2)C
• InChI: InChI=1S/C12H16N4O3/c1-14-3-4-16-8(6-14)5-9(13-16)11(17)15-7-10(15)12(18)19-2/h5,10H,3-4,6-7H2,1-2H3
• InChIKey: NDIGOEFFLYYVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}aziridine-2-carboxylate
• IUPAC传统名: methyl 1-{5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}aziridine-2-carboxylate
• 别名: methyl 1-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]aziridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.048393
• LogD (pH = 7.4): -0.572064
• Log P: -0.5608697
• 摩尔折射率: 78.5424 cm^3
• 极化性: 25.563793 Å^3
• 极化表面积: 67.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.26
• 极化表面积: 67.44 Å^2
• 可自由旋转的化学键: 3