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

• ChemBase编号: 411989
• 分子式: C16H23F3N6
• 平均质量: 356.3892296
• 单一同位素质量: 356.19362943
• SMILES: c1(n(c(nn1)C1CCN(CCC(F)(F)F)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCC(F)(F)F)Cn1cccn1
• InChI: InChI=1S/C16H23F3N6/c1-2-25-14(12-24-8-3-7-20-24)21-22-15(25)13-4-9-23(10-5-13)11-6-16(17,18)19/h3,7-8,13H,2,4-6,9-12H2,1H3
• InChIKey: RRKNDZGDOOGYQM-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-(3,3,3-trifluoropropyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2002269
• LogD (pH = 7.4): 0.5621361
• Log P: 1.1956185
• 摩尔折射率: 101.7862 cm^3
• 极化性: 32.792866 Å^3
• 极化表面积: 51.77 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: 2.04
• LOG S: -2.53
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7