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

• ChemBase编号: 366102
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(c2n(C(c3nc(no3)CC(C)C)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CC(Cc1noc(n1)C(n1ccnc1c1nn2c(c1)CNCCC2)C)C
• InChI: InChI=1S/C18H25N7O/c1-12(2)9-16-21-18(26-23-16)13(3)24-8-6-20-17(24)15-10-14-11-19-5-4-7-25(14)22-15/h6,8,10,12-13,19H,4-5,7,9,11H2,1-3H3
• InChIKey: AIBDIELBZFFKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-5-[1-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methylpropyl)-5-[1-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]-1,2,4-oxadiazole
• 别名: 2-{1-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-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): -0.8794908
• LogD (pH = 7.4): 0.8088053
• Log P: 2.2595246
• 摩尔折射率: 121.0149 cm^3
• 极化性: 37.90931 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: 0.23
• LOG S: -2.29
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 5