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

• ChemBase编号: 773796
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2ncc[nH]2)CCC1
• Canonical SMILES: C1CN(C(C1)c1onc(n1)c1ccccn1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H16N6O/c1-2-6-16-11(4-1)14-19-15(22-20-14)12-5-3-9-21(12)10-13-17-7-8-18-13/h1-2,4,6-8,12H,3,5,9-10H2,(H,17,18)
• InChIKey: VCFBXEYEDJCMKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86749536
• LogD (pH = 7.4): 1.6519183
• Log P: 1.6867744
• 摩尔折射率: 91.6067 cm^3
• 极化性: 31.247501 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -0.74
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4