1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one

• ChemBase编号: 611344
• 分子式: C17H23F3N6O
• 平均质量: 384.3993296
• 单一同位素质量: 384.18854405
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCC(F)(F)F)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCC(F)(F)F)Cn1cccn1
• InChI: InChI=1S/C17H23F3N6O/c1-2-26-14(12-25-9-3-8-21-25)22-23-16(26)13-5-10-24(11-6-13)15(27)4-7-17(18,19)20/h3,8-9,13H,2,4-7,10-12H2,1H3
• InChIKey: HTLDWQSJLOHBPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-4,4,4-trifluorobutan-1-one
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8718772
• LogD (pH = 7.4): 0.8721552
• Log P: 0.8721587
• 摩尔折射率: 106.1667 cm^3
• 极化性: 34.483963 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.24
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7