N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 623544
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1cc2n(n1)CCN(C2)C1CCCCC1
• InChI: InChI=1S/C18H26N6O3/c25-16(12-23-17(26)10-20-18(23)27)19-9-13-8-15-11-22(6-7-24(15)21-13)14-4-2-1-3-5-14/h8,14H,1-7,9-12H2,(H,19,25)(H,20,27)
• InChIKey: LGFKWYBRDZKXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.498394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8026152
• LogD (pH = 7.4): -1.093679
• Log P: -0.6088791
• 摩尔折射率: 109.2055 cm^3
• 极化性: 37.721046 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.44
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 5