2-(dimethylamino)-2-(2-methylphenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 579104
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H21N5O2/c1-10-6-4-5-7-11(10)13(20(2)3)14(21)16-9-8-12-17-15(22)19-18-12/h4-7,13H,8-9H2,1-3H3,(H,16,21)(H2,17,18,19,22)
• InChIKey: VUHFSFWCHNUMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.584504
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9855332
• LogD (pH = 7.4): 0.58373433
• Log P: 0.71809053
• 摩尔折射率: 83.4966 cm^3
• 极化性: 31.91637 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.01
• LOG S: -2.73
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 6