5-cyclopentyl-3-{[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 576463
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)Cc1nc(on1)C1CCCC1
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C21H23N7O/c1-2-28-20(22-13-24-28)19-18(15-8-4-3-5-9-15)23-14-27(19)12-17-25-21(29-26-17)16-10-6-7-11-16/h3-5,8-9,13-14,16H,2,6-7,10-12H2,1H3
• InChIKey: AKUXHYBARUZOQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentyl-3-{[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-cyclopentyl-3-{[5-(2-ethyl-1,2,4-triazol-3-yl)-4-phenylimidazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-cyclopentyl-3-{[5-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7056983
• LogD (pH = 7.4): 3.740401
• Log P: 3.740864
• 摩尔折射率: 132.2602 cm^3
• 极化性: 42.752224 Å^3
• 极化表面积: 87.45 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: 0
• Log P: 4.21
• LOG S: -5.63
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 6