5-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 318453
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1c(onc1C(C)C)C1N(Cc2n(cnc2)C2CCCCC2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1cncn1C1CCCCC1)C
• InChI: InChI=1S/C19H29N5O/c1-14(2)18-21-19(25-22-18)17-9-6-10-23(17)12-16-11-20-13-24(16)15-7-4-3-5-8-15/h11,13-15,17H,3-10,12H2,1-2H3
• InChIKey: IODCLVHHPUABOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(3-cyclohexylimidazol-4-yl)methyl]pyrrolidin-2-yl}-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2-pyrrolidinyl}-3-isopropyl-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): 2.380058
• LogD (pH = 7.4): 3.423529
• Log P: 3.4871871
• 摩尔折射率: 99.0117 cm^3
• 极化性: 37.534176 Å^3
• 极化表面积: 59.98 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: 1.92
• LOG S: -2.34
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5