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

• ChemBase编号: 347501
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1c(onc1c1cnccc1)C1N(Cc2n(c3ncccc3)ccc2)CCC1
• Canonical SMILES: c1ccc(nc1)n1cccc1CN1CCCC1c1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H20N6O/c1-2-11-23-19(9-1)27-13-4-7-17(27)15-26-12-5-8-18(26)21-24-20(25-28-21)16-6-3-10-22-14-16/h1-4,6-7,9-11,13-14,18H,5,8,12,15H2
• InChIKey: QZVBPOKJRKLGJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7537724
• LogD (pH = 7.4): 3.2548847
• Log P: 3.4685016
• 摩尔折射率: 127.4834 cm^3
• 极化性: 40.828438 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: 2.15
• LOG S: -2.75
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5