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

• ChemBase编号: 623109
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCOc1nonc1C
• Canonical SMILES: Cc1nonc1OCCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H19N7O2/c1-11-15(20-24-19-11)23-8-7-21-6-4-17-14(21)13-9-12-10-16-3-2-5-22(12)18-13/h4,6,9,16H,2-3,5,7-8,10H2,1H3
• InChIKey: HWWGTRLLOHOEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethoxy]-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethoxy]-1,2,5-oxadiazole
• 别名: 2-(1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]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): -2.8416913
• LogD (pH = 7.4): -1.206856
• Log P: 0.24243982
• 摩尔折射率: 109.3922 cm^3
• 极化性: 33.116005 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: -0.84
• LOG S: -1.19
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 5