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

• ChemBase编号: 721834
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCOCC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1CCOCC1)Cn1cccn1
• InChI: InChI=1S/C18H28N6O/c1-2-24-17(14-23-9-3-8-19-23)20-21-18(24)15-4-10-22(11-5-15)16-6-12-25-13-7-16/h3,8-9,15-16H,2,4-7,10-14H2,1H3
• InChIKey: LCNYHHPKKWXOFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.063726
• LogD (pH = 7.4): -1.6526142
• Log P: 0.27118444
• 摩尔折射率: 110.3598 cm^3
• 极化性: 37.137398 Å^3
• 极化表面积: 61.0 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: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.02
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 5