1-{[1-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 589682
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1(c(ncn1)CN1CC(CC1)N(C)C)c1c(ccc(c1)C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1ncnn1c1cc(C)ccc1C)C
• InChI: InChI=1S/C17H25N5/c1-13-5-6-14(2)16(9-13)22-17(18-12-19-22)11-21-8-7-15(10-21)20(3)4/h5-6,9,12,15H,7-8,10-11H2,1-4H3
• InChIKey: SQFNOIQCGVFFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[2-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[1-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9955487
• LogD (pH = 7.4): 0.3304071
• Log P: 2.3807971
• 摩尔折射率: 92.1316 cm^3
• 极化性: 35.28454 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.56
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4