1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 778796
• 分子式: C13H21N7
• 平均质量: 275.35274
• 单一同位素质量: 275.18584371
• SMILES: n1c([nH]nc1C)C1CCN(Cc2ncnn2CC)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C13H21N7/c1-3-20-12(14-9-15-20)8-19-6-4-11(5-7-19)13-16-10(2)17-18-13/h9,11H,3-8H2,1-2H3,(H,16,17,18)
• InChIKey: YGMPERRMFRGEJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.643949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54047304
• LogD (pH = 7.4): 0.5687843
• Log P: 0.6404748
• 摩尔折射率: 90.4766 cm^3
• 极化性: 28.92633 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -1.48
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4