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

• ChemBase编号: 410711
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1nc([nH]c1CCNC(=O)C(c1ccc(cc1)C)N(C)C)C
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)NCCc1nnc([nH]1)C)N(C)C
• InChI: InChI=1S/C16H23N5O/c1-11-5-7-13(8-6-11)15(21(3)4)16(22)17-10-9-14-18-12(2)19-20-14/h5-8,15H,9-10H2,1-4H3,(H,17,22)(H,18,19,20)
• InChIKey: MNYXOCVDMWWQCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.678598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.263495
• LogD (pH = 7.4): 0.31063086
• Log P: 0.61353236
• 摩尔折射率: 88.4414 cm^3
• 极化性: 33.16432 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.07
• LOG S: -2.31
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6