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

• ChemBase编号: 614701
• 分子式: C18H17N5O5
• 平均质量: 383.35808
• 单一同位素质量: 383.12296867
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)cc1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C18H17N5O5/c1-28-17(26)14-8-13-9-21(6-7-23(13)20-14)16(25)11-2-4-12(5-3-11)22-10-15(24)19-18(22)27/h2-5,8H,6-7,9-10H2,1H3,(H,19,24,27)
• InChIKey: TYXFSHRLTXPVEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18057416
• LogD (pH = 7.4): -0.18965286
• Log P: -0.18045688
• 摩尔折射率: 107.67 cm^3
• 极化性: 36.158825 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: 0.18
• LOG S: -3.46
• 极化表面积: 113.84 Å^2
• 可自由旋转的化学键: 4