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

• ChemBase编号: 618402
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1c(nn(c1N1CCCCC1)C)c1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1c1nc(n(n1)C)N1CCCCC1)C
• InChI: InChI=1S/C13H20N6/c1-9-11(10(2)16-15-9)12-14-13(18(3)17-12)19-7-5-4-6-8-19/h4-8H2,1-3H3,(H,15,16)
• InChIKey: QZGQLSAOOCWAPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.67706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3775187
• LogD (pH = 7.4): 2.3783898
• Log P: 2.3784235
• 摩尔折射率: 99.0191 cm^3
• 极化性: 28.246788 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.65
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2