2-{5-[(2S)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 361342
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1c(onc1c1ncccc1)[C@H]1N(Cc2nnn(c2)c2ccccc2)CCC1
• Canonical SMILES: c1ccc(nc1)c1noc(n1)[C@@H]1CCCN1Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H19N7O/c1-2-7-16(8-3-1)27-14-15(23-25-27)13-26-12-6-10-18(26)20-22-19(24-28-20)17-9-4-5-11-21-17/h1-5,7-9,11,14,18H,6,10,12-13H2/t18-/m0/s1
• InChIKey: YKXYOHBKDMZFNS-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8162544
• LogD (pH = 7.4): 3.3143027
• Log P: 3.3263693
• 摩尔折射率: 115.5214 cm^3
• 极化性: 40.623196 Å^3
• 极化表面积: 85.76 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: 7
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.63
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5