2-[1-(2,5-dimethylphenyl)-5-(6-oxopiperidin-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 694221
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(c(nc(n1)CC(=O)N)C1CNC(=O)CC1)c1c(ccc(c1)C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1CCC(=O)NC1)c1cc(C)ccc1C
• InChI: InChI=1S/C17H21N5O2/c1-10-3-4-11(2)13(7-10)22-17(12-5-6-16(24)19-9-12)20-15(21-22)8-14(18)23/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,18,23)(H,19,24)
• InChIKey: OPVYGRIPLQPREX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,5-dimethylphenyl)-5-(6-oxopiperidin-3-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,5-dimethylphenyl)-5-(6-oxopiperidin-3-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2,5-dimethylphenyl)-5-(6-oxopiperidin-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.283379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5384779
• LogD (pH = 7.4): 1.5384865
• Log P: 1.5384866
• 摩尔折射率: 91.2087 cm^3
• 极化性: 34.636215 Å^3
• 极化表面积: 102.9 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: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.9
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 4