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

• ChemBase编号: 453247
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N6O/c1-11-17-16(20-19-11)13-8-5-9-22(13)10-14-18-15(21-23-14)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,17,19,20)
• InChIKey: JJFMLDMEPWLJBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.358377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6075106
• LogD (pH = 7.4): 2.8221047
• Log P: 2.8706708
• 摩尔折射率: 98.6667 cm^3
• 极化性: 33.00338 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: 2.14
• LOG S: -2.28
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4