N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 712658
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c12n(nc(c1)CNC(=O)Cc1nonc1C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cc1nonc1C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H26N6O2/c1-13-17(22-26-21-13)10-18(25)19-11-14-9-16-12-23(7-8-24(16)20-14)15-5-3-2-4-6-15/h9,15H,2-8,10-12H2,1H3,(H,19,25)
• InChIKey: ICKZJZUIXKEKLJ-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-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.486619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3369942
• LogD (pH = 7.4): 0.37197798
• Log P: 0.85674185
• 摩尔折射率: 109.1338 cm^3
• 极化性: 36.941498 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.06
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5