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

• ChemBase编号: 357962
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(n[nH]c1C)CNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H21N5O/c1-10-7-5-6-8-12(10)14(20(3)4)15(21)16-9-13-17-11(2)18-19-13/h5-8,14H,9H2,1-4H3,(H,16,21)(H,17,18,19)
• InChIKey: CLMJQFQZHPPGGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.055012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28594518
• LogD (pH = 7.4): 1.3037314
• Log P: 1.4816978
• 摩尔折射率: 83.6162 cm^3
• 极化性: 31.312649 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.3
• LOG S: -2.41
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5