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

• ChemBase编号: 854714
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c(n(nc1c1cc(C(=O)N(CC)CC)ccc1)C)N(C)C
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1nn(c(n1)N(C)C)C)CC
• InChI: InChI=1S/C16H23N5O/c1-6-21(7-2)15(22)13-10-8-9-12(11-13)14-17-16(19(3)4)20(5)18-14/h8-11H,6-7H2,1-5H3
• InChIKey: UUPJILKEONODPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8670342
• LogD (pH = 7.4): 2.8671312
• Log P: 2.8671327
• 摩尔折射率: 111.8175 cm^3
• 极化性: 33.29991 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.4
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5