3-ethyl-5-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 848654
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(c2n(c3cc(c4nc(no4)CC)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H21N7O/c1-2-18-23-20(28-25-18)14-5-3-6-15(11-14)26-10-8-22-19(26)17-12-16-13-21-7-4-9-27(16)24-17/h3,5-6,8,10-12,21H,2,4,7,9,13H2,1H3
• InChIKey: LXEKOIPLNGPIAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenyl]-1,2,4-oxadiazole
• 别名: 2-{1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28740996
• LogD (pH = 7.4): 1.3679951
• Log P: 2.8175507
• 摩尔折射率: 148.6303 cm^3
• 极化性: 41.572624 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: 1.98
• LOG S: -2.62
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 4