5-benzyl-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: 731987
• 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(Cc2nc(on2)Cc2ccccc2)ccn1
• Canonical SMILES: c1ccc(cc1)Cc1onc(n1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H19N7O/c1-2-4-14(5-3-1)10-18-22-17(24-27-18)13-25-8-7-21-19(25)16-11-15-12-20-6-9-26(15)23-16/h1-5,7-8,11,20H,6,9-10,12-13H2
• InChIKey: QEIZYHWEFNFJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-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-benzyl-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-benzyl-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): -0.29409164
• LogD (pH = 7.4): 1.5226978
• Log P: 2.0909507
• 摩尔折射率: 122.601 cm^3
• 极化性: 38.287064 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: -0.14
• LOG S: -2.02
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 5