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

• ChemBase编号: 375833
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nc(on2)CCOC)ccn1
• Canonical SMILES: COCCc1onc(n1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H21N7O2/c1-24-8-3-15-19-14(21-25-15)11-22-7-5-18-16(22)13-9-12-10-17-4-2-6-23(12)20-13/h5,7,9,17H,2-4,6,8,10-11H2,1H3
• InChIKey: MGVQHTJTGOEBTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyethyl)-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-methoxyethyl)-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1,2,4-oxadiazole
• 别名: 2-(1-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-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): -2.8249795
• LogD (pH = 7.4): -1.1317447
• Log P: 0.31909946
• 摩尔折射率: 113.8973 cm^3
• 极化性: 34.955257 Å^3
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.52
• LOG S: -0.71
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 6