1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 487334
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(n2ncnc2)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C(n1cncn1)C
• InChI: InChI=1S/C19H21FN6O/c1-13(26-12-21-11-23-26)19(27)25-7-5-14(6-8-25)18-17(10-22-24-18)15-3-2-4-16(20)9-15/h2-4,9-14H,5-8H2,1H3,(H,22,24)
• InChIKey: WLQATWCFHWALRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6088339
• LogD (pH = 7.4): 1.6090878
• Log P: 1.6090912
• 摩尔折射率: 112.1097 cm^3
• 极化性: 38.480286 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.39
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4