1-methyl-3-{[1-(1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]methyl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 699579
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2nonc2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(c1nonc1)N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H20N6O3/c1-22-18(26)24(14-5-3-2-4-6-14)16(20-22)11-13-7-9-23(10-8-13)17(25)15-12-19-27-21-15/h2-6,12-13H,7-11H2,1H3
• InChIKey: HAKFTJHKXGQSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[1-(1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]methyl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-{[1-(1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]methyl}-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-{[1-(1,2,5-oxadiazol-3-ylcarbonyl)piperidin-4-yl]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.276444
• LogD (pH = 7.4): 1.2764438
• Log P: 1.2764438
• 摩尔折射率: 97.9783 cm^3
• 极化性: 36.153294 Å^3
• 极化表面积: 95.14 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: 0
• Log P: -0.11
• LOG S: -3.1
• 极化表面积: 99.05 Å^2
• 可自由旋转的化学键: 4