3-methyl-4-[1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)pyrrolidin-2-yl]-1,2,5-oxadiazole

• ChemBase编号: 764813
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)nnn(c1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H16N6O2/c1-11-15(19-24-18-11)14-8-5-9-21(14)16(23)13-10-22(20-17-13)12-6-3-2-4-7-12/h2-4,6-7,10,14H,5,8-9H2,1H3
• InChIKey: XSWHZCWFDPICJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5059453
• LogD (pH = 7.4): 1.5059454
• Log P: 1.5059454
• 摩尔折射率: 87.6153 cm^3
• 极化性: 32.522476 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.01
• LOG S: -2.88
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 3