3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine

• ChemBase编号: 423236
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(C2N(c3nc(c4oc(cc4)C)cnn3)CCC2)nonc1C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)N1CCCC1c1nonc1C
• InChI: InChI=1S/C15H16N6O2/c1-9-5-6-13(22-9)11-8-16-18-15(17-11)21-7-3-4-12(21)14-10(2)19-23-20-14/h5-6,8,12H,3-4,7H2,1-2H3
• InChIKey: IFYNHEKDWYECDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine
• IUPAC传统名: 3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazine
• 别名: 5-(5-methyl-2-furyl)-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2935885
• LogD (pH = 7.4): 1.2935932
• Log P: 1.2935933
• 摩尔折射率: 85.6038 cm^3
• 极化性: 31.536129 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.34
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3