5-phenyl-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: 621503
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1nc(on1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1onc(n1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H19N7O/c1-2-4-14(5-3-1)19-22-17(24-27-19)6-9-25-10-8-21-18(25)16-12-15-13-20-7-11-26(15)23-16/h1-5,8,10,12,20H,6-7,9,11,13H2
• InChIKey: STWWGUPJNHLJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-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-phenyl-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-phenyl-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): -0.07704706
• LogD (pH = 7.4): 1.750462
• Log P: 2.3189535
• 摩尔折射率: 133.2394 cm^3
• 极化性: 38.970627 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: 0.44
• LOG S: -1.2
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 5