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

• ChemBase编号: 754782
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2n(cnc2)C2CCCCC2)CCC1
• Canonical SMILES: C1CCC(CC1)n1cncc1CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C21H26N6O/c1-2-7-16(8-3-1)27-15-22-13-17(27)14-26-12-6-10-19(26)21-24-20(25-28-21)18-9-4-5-11-23-18/h4-5,9,11,13,15-16,19H,1-3,6-8,10,12,14H2
• InChIKey: WXTHPXYBODLVGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{1-[(3-cyclohexylimidazol-4-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 2-(5-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8472776
• LogD (pH = 7.4): 3.1885657
• Log P: 3.2982414
• 摩尔折射率: 118.0681 cm^3
• 极化性: 41.479134 Å^3
• 极化表面积: 72.87 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: 2.06
• LOG S: -2.71
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5