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

• ChemBase编号: 496086
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cc2nonc2C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C18H20N6O3/c1-12-15(22-27-21-12)11-16(25)23-9-7-13(8-10-23)17-19-20-18(26)24(17)14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H,20,26)
• InChIKey: XXLBHXPDFLSWBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9756724
• LogD (pH = 7.4): 0.9733568
• Log P: 0.97570187
• 摩尔折射率: 97.1494 cm^3
• 极化性: 36.270485 Å^3
• 极化表面积: 103.93 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: 1
• Log P: -0.33
• LOG S: -2.91
• 极化表面积: 109.91 Å^2
• 可自由旋转的化学键: 4