1-ethyl-5-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 599013
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(ncnn1CC)CN1C(c2noc(c2)C)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC1c1noc(c1)C
• InChI: InChI=1S/C13H19N5O/c1-3-18-13(14-9-15-18)8-17-6-4-5-12(17)11-7-10(2)19-16-11/h7,9,12H,3-6,8H2,1-2H3
• InChIKey: IWKDSDBIJYCHBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-1,2,4-triazole
• 别名: 1-ethyl-5-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7798831
• LogD (pH = 7.4): 1.0685043
• Log P: 1.0737629
• 摩尔折射率: 84.7222 cm^3
• 极化性: 27.221792 Å^3
• 极化表面积: 59.98 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: 0.47
• LOG S: -0.5
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4