5-(oxolan-2-yl)-3-[2-(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: 490319
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1nc(on1)C1OCCC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H23N7O2/c1-3-15(26-10-1)18-21-16(23-27-18)4-8-24-9-6-20-17(24)14-11-13-12-19-5-2-7-25(13)22-14/h6,9,11,15,19H,1-5,7-8,10,12H2
• InChIKey: YKEIWAXQJACOEZ-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,8H-pyrazolo[1,5-a][1,4]diazepin-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,8H-pyrazolo[1,5-a][1,4]diazepin-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)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2861636
• LogD (pH = 7.4): -0.58221084
• Log P: 0.8688847
• 摩尔折射率: 121.1836 cm^3
• 极化性: 37.902588 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: -1.68
• LOG S: -0.76
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 5