3-benzyl-5-[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: 494881
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1nc(no1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1noc(n1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H21N7O/c1-2-4-15(5-3-1)12-18-23-19(28-25-18)6-9-26-10-8-22-20(26)17-13-16-14-21-7-11-27(16)24-17/h1-5,8,10,13,21H,6-7,9,11-12,14H2
• InChIKey: LGPDADTXDMTWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-5-[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: 3-benzyl-5-[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-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Log P: 2.2817311
• 摩尔折射率: 127.3004 cm^3
• 极化性: 40.04933 Å^3
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11424331
• LogD (pH = 7.4): 1.7132403

Provided by Chembridge

• Log P: 0.03
• LOG S: -2.27
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1