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

• ChemBase编号: 705540
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1(c(nnc1)CCNC(=O)C(c1cc(ccc1)C)N(C)C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCc1nncn1C)C
• InChI: InChI=1S/C16H23N5O/c1-12-6-5-7-13(10-12)15(20(2)3)16(22)17-9-8-14-19-18-11-21(14)4/h5-7,10-11,15H,8-9H2,1-4H3,(H,17,22)
• InChIKey: MUHMVJDUYKPVLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.325169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1426576
• LogD (pH = 7.4): 0.4325373
• Log P: 0.7141437
• 摩尔折射率: 88.8974 cm^3
• 极化性: 33.161224 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: 0.09
• LOG S: -2.78
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6