5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine

• ChemBase编号: 579619
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(onc1C(C)C)c1cnc(N2C(c3ncccc3)CCC2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)N1CCCC1c1ccccn1)C
• InChI: InChI=1S/C19H21N5O/c1-13(2)18-22-19(25-23-18)14-8-9-17(21-12-14)24-11-5-7-16(24)15-6-3-4-10-20-15/h3-4,6,8-10,12-13,16H,5,7,11H2,1-2H3
• InChIKey: CYJFABFKSRRMHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]pyridine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-[2-(2-pyridinyl)-1-pyrrolidinyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.255538
• LogD (pH = 7.4): 4.3374662
• Log P: 4.3385925
• 摩尔折射率: 107.4065 cm^3
• 极化性: 36.73055 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.47
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3