5-(oxolan-2-yl)-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: 685069
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1nc(on1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1onc(n1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H21N7O2/c1-2-14(25-9-1)17-20-15(22-26-17)3-6-23-7-5-19-16(23)13-10-12-11-18-4-8-24(12)21-13/h5,7,10,14,18H,1-4,6,8-9,11H2
• InChIKey: DFZCNZPABNHDMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-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-(oxolan-2-yl)-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-(tetrahydro-2-furanyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6001711
• LogD (pH = 7.4): 0.2273378
• Log P: 0.7958292
• 摩尔折射率: 116.3182 cm^3
• 极化性: 36.069347 Å^3
• 极化表面积: 95.82 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: 7
• 质子供体: 1
• Log P: -2.07
• LOG S: -0.33
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 5