N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

• ChemBase编号: 551814
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c(n(nc1C)CCNC(=O)C(c1c(C)cccc1)N(C)C)C
• Canonical SMILES: Cc1nc(n(n1)CCNC(=O)C(c1ccccc1C)N(C)C)C
• InChI: InChI=1S/C17H25N5O/c1-12-8-6-7-9-15(12)16(21(4)5)17(23)18-10-11-22-14(3)19-13(2)20-22/h6-9,16H,10-11H2,1-5H3,(H,18,23)
• InChIKey: HNFAEKQJQCTRLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.273681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14091754
• LogD (pH = 7.4): 1.4589201
• Log P: 1.7622399
• 摩尔折射率: 103.4223 cm^3
• 极化性: 34.915997 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.19
• LOG S: -2.52
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6