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

• ChemBase编号: 391260
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(noc1C1CCC1)CN(C(=O)CCc1nn2c(c1)CNCC2)CC
• Canonical SMILES: CCN(C(=O)CCc1nn2c(c1)CNCC2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H26N6O2/c1-2-23(12-16-20-18(26-22-16)13-4-3-5-13)17(25)7-6-14-10-15-11-19-8-9-24(15)21-14/h10,13,19H,2-9,11-12H2,1H3
• InChIKey: LKUXGKIBZYLNMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.193362
• LogD (pH = 7.4): 0.48853925
• Log P: 0.92716247
• 摩尔折射率: 109.1472 cm^3
• 极化性: 36.938084 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.88
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7