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

• ChemBase编号: 677620
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2nc(on2)c2ccccc2)ccn1
• Canonical SMILES: c1ccc(cc1)c1onc(n1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H17N7O/c1-2-4-13(5-3-1)18-21-16(23-26-18)12-24-8-7-20-17(24)15-10-14-11-19-6-9-25(14)22-15/h1-5,7-8,10,19H,6,9,11-12H2
• InChIKey: VBQJJYPSMQYAAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-phenyl-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,2,4-oxadiazole
• 别名: 2-{1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-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): -0.25686917
• LogD (pH = 7.4): 1.5599201
• Log P: 2.128173
• 摩尔折射率: 128.54 cm^3
• 极化性: 37.208168 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: 0.27
• LOG S: -2.27
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 4