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

• ChemBase编号: 820156
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C14H19N5O2/c1-9-4-6-10(7-5-9)12(19(2)3)13(20)15-8-11-16-14(21)18-17-11/h4-7,12H,8H2,1-3H3,(H,15,20)(H2,16,17,18,21)
• InChIKey: MNXKOHBRWHJABI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.452183
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.19836
• LogD (pH = 7.4): 0.3494561
• Log P: 0.45479536
• 摩尔折射率: 78.7972 cm^3
• 极化性: 30.080292 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 3
• Log P: 0.24
• LOG S: -2.83
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 5