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

• ChemBase编号: 585905
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(Cn2ncnc2)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C(Cn1cncn1)C
• InChI: InChI=1S/C20H23FN6O/c1-14(11-27-13-22-12-24-27)20(28)26-7-5-15(6-8-26)19-18(10-23-25-19)16-3-2-4-17(21)9-16/h2-4,9-10,12-15H,5-8,11H2,1H3,(H,23,25)
• InChIKey: LLCZVQXXRFRRFR-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-methyl-3-(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-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[2-methyl-3-(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): 1.8200183
• LogD (pH = 7.4): 1.8203219
• Log P: 1.820326
• 摩尔折射率: 116.8897 cm^3
• 极化性: 40.31831 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.64
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5