3-(2-methylpropyl)-5-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazole

• ChemBase编号: 410211
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(c2n(C(c3nc(no3)CC(C)C)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CC(Cc1noc(n1)C(n1ccnc1c1nn2c(c1)CNCC2)C)C
• InChI: InChI=1S/C17H23N7O/c1-11(2)8-15-20-17(25-22-15)12(3)23-6-5-19-16(23)14-9-13-10-18-4-7-24(13)21-14/h5-6,9,11-12,18H,4,7-8,10H2,1-3H3
• InChIKey: RSONZMQTLJQAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-5-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methylpropyl)-5-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]-1,2,4-oxadiazole
• 别名: 2-{1-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19351032
• LogD (pH = 7.4): 1.6183326
• Log P: 2.186469
• 摩尔折射率: 116.1495 cm^3
• 极化性: 36.071774 Å^3
• 极化表面积: 86.59 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: -0.16
• LOG S: -1.85
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 5