5-phenyl-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: 542032
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nc(on2)c2ccccc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N7O/c1-2-5-14(6-3-1)19-22-17(24-27-19)13-25-10-8-21-18(25)16-11-15-12-20-7-4-9-26(15)23-16/h1-3,5-6,8,10-11,20H,4,7,9,12-13H2
• InChIKey: QFGXYGMFEQSWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-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-phenyl-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-phenyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.94285023
• LogD (pH = 7.4): 0.75038433
• Log P: 2.2012286
• 摩尔折射率: 133.4054 cm^3
• 极化性: 39.049103 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: 0.66
• LOG S: -1.39
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 4