3-(2-methylphenyl)-5-[(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: 725608
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nc(no2)c2c(C)cccc2)ccn1
• Canonical SMILES: Cc1ccccc1c1noc(n1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H21N7O/c1-14-5-2-3-6-16(14)19-23-18(28-25-19)13-26-10-8-22-20(26)17-11-15-12-21-7-4-9-27(15)24-17/h2-3,5-6,8,10-11,21H,4,7,9,12-13H2,1H3
• InChIKey: DZFCPMVETUPPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-5-[(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: 3-(2-methylphenyl)-5-[(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-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4423773
• LogD (pH = 7.4): 1.2502055
• Log P: 2.7010355
• 摩尔折射率: 138.5724 cm^3
• 极化性: 40.811687 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: 1.44
• LOG S: -2.16
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 4