methyl 5-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 627480
• 分子式: C15H19N5O5
• 平均质量: 349.34186
• 单一同位素质量: 349.13861873
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C15H19N5O5/c1-15(2)13(23)16-14(24)19(15)8-11(21)18-4-5-20-9(7-18)6-10(17-20)12(22)25-3/h6H,4-5,7-8H2,1-3H3,(H,16,23,24)
• InChIKey: SHAUPQKKADIDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.144607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0164948
• LogD (pH = 7.4): -1.0172571
• Log P: -1.0164849
• 摩尔折射率: 95.928 cm^3
• 极化性: 32.377003 Å^3
• 极化表面积: 113.84 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: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.04
• 极化表面积: 113.84 Å^2
• 可自由旋转的化学键: 4