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

• ChemBase编号: 434609
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c([nH]nc1)C1CCN(Cc2ncnn2CC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1ncnn1CC
• InChI: InChI=1S/C20H26N6O/c1-3-26-19(21-14-23-26)13-25-9-7-15(8-10-25)20-18(12-22-24-20)16-5-4-6-17(11-16)27-2/h4-6,11-12,14-15H,3,7-10,13H2,1-2H3,(H,22,24)
• InChIKey: KYONJZXMADJEPY-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-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.3756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42378375
• LogD (pH = 7.4): 1.8287939
• Log P: 1.9929321
• 摩尔折射率: 118.7807 cm^3
• 极化性: 41.494396 Å^3
• 极化表面积: 71.86 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.63
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6