3-methyl-4-(1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole

• ChemBase编号: 840105
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)nnn(c1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1nnn(c1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-14-18(22-27-21-14)17-10-6-12-25(17)19(26)16-13-24(23-20-16)11-5-9-15-7-3-2-4-8-15/h2-5,7-9,13,17H,6,10-12H2,1H3/b9-5+
• InChIKey: ROWFTZXHWKINEU-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-(1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• 别名: 3-methyl-4-[1-({1-[(2E)-3-phenyl-2-propen-1-yl]-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): 2.1823757
• LogD (pH = 7.4): 2.1823757
• Log P: 2.1823757
• 摩尔折射率: 113.0882 cm^3
• 极化性: 37.19637 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.34
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5