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

• ChemBase编号: 846602
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(noc1C1CCCC1)Cn1nc(cc1)c1cc(c2n(ccn2)C)ccc1
• Canonical SMILES: Cn1ccnc1c1cccc(c1)c1ccn(n1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C21H22N6O/c1-26-12-10-22-20(26)17-8-4-7-16(13-17)18-9-11-27(24-18)14-19-23-21(28-25-19)15-5-2-3-6-15/h4,7-13,15H,2-3,5-6,14H2,1H3
• InChIKey: COLZNVCOVCBPBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6447306
• LogD (pH = 7.4): 4.2490964
• Log P: 4.2713366
• 摩尔折射率: 128.46 cm^3
• 极化性: 41.78686 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.71
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5