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

• ChemBase编号: 692527
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H19N7O/c1-2-14-18-13(20-23-14)3-6-21-7-5-17-15(21)12-9-11-10-16-4-8-22(11)19-12/h5,7,9,16H,2-4,6,8,10H2,1H3
• InChIKey: OXRFMAFSDJIBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[2-(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: 5-ethyl-3-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]-1,2,4-oxadiazole
• 别名: 2-{1-[2-(5-ethyl-1,2,4-oxadiazol-3-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): -1.2714168
• LogD (pH = 7.4): 0.5560923
• Log P: 1.1245837
• 摩尔折射率: 107.2054 cm^3
• 极化性: 32.323826 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: -1.22
• LOG S: -0.74
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 5