5-cyclopentyl-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: 773623
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1nc(on1)C1CCCC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1CCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H25N7O/c1-2-5-14(4-1)19-22-17(24-27-19)6-10-25-11-8-21-18(25)16-12-15-13-20-7-3-9-26(15)23-16/h8,11-12,14,20H,1-7,9-10,13H2
• InChIKey: DOTAJAOTZDFQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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): -1.0507036
• LogD (pH = 7.4): 0.6532493
• Log P: 2.1043448
• 摩尔折射率: 124.0451 cm^3
• 极化性: 38.947407 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: 0.14
• LOG S: -2.3
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 5