5-phenyl-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: 419608
• 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(ccn1)CCc1nc(on1)c1ccccc1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-2-5-15(6-3-1)20-23-18(25-28-20)7-11-26-12-9-22-19(26)17-13-16-14-21-8-4-10-27(16)24-17/h1-3,5-6,9,12-13,21H,4,7-8,10-11,14H2
• InChIKey: VCBLUGUYAQBSRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-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-phenyl-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-phenyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76303965
• LogD (pH = 7.4): 0.9409134
• Log P: 2.3920088
• 摩尔折射率: 138.1048 cm^3
• 极化性: 40.811867 Å^3
• 极化表面积: 86.59 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: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.64
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 5