[1-({1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase编号: 634659
• 分子式: C14H17F3N6O2
• 平均质量: 358.3189896
• 单一同位素质量: 358.13650847
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(Cn2nnc(c2)CO)CC1
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N6O2/c15-14(16,17)12-5-11(19-20-12)13(25)22-3-1-9(2-4-22)6-23-7-10(8-24)18-21-23/h5,7,9,24H,1-4,6,8H2,(H,19,20)
• InChIKey: YAPDTQMBDHHMDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: [1-({1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanol
• 别名: {1-[(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)methyl]-1H-1,2,3-triazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 8.339578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39009795
• LogD (pH = 7.4): 0.34468377
• Log P: 0.39071172
• 摩尔折射率: 93.9895 cm^3
• 极化性: 29.654598 Å^3
• 极化表面积: 99.93 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: 2
• Log P: -0.7
• LOG S: -2.52
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4