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

• ChemBase编号: 669231
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(c2n(c3ccc(c4nc(no4)CC)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H19N7O/c1-2-17-22-19(27-24-17)13-3-5-14(6-4-13)25-9-8-21-18(25)16-11-15-12-20-7-10-26(15)23-16/h3-6,8-9,11,20H,2,7,10,12H2,1H3
• InChIKey: KBVHKEVUQCRVSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-[4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]-1,2,4-oxadiazole
• 别名: 2-{1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-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): 0.3987055
• LogD (pH = 7.4): 2.1773882
• Log P: 2.7444954
• 摩尔折射率: 143.7649 cm^3
• 极化性: 39.727303 Å^3
• 极化表面积: 86.59 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: 1.59
• LOG S: -2.19
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 4