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

• ChemBase编号: 792338
• 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)CCc2nc([nH]n2)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C20H23FN6O/c1-13-23-18(25-24-13)5-6-19(28)27-9-7-14(8-10-27)20-17(12-22-26-20)15-3-2-4-16(21)11-15/h2-4,11-12,14H,5-10H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: PTFXSCNZVYPSJQ-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}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.131249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.005322
• LogD (pH = 7.4): 1.9984106
• Log P: 2.0061831
• 摩尔折射率: 106.2736 cm^3
• 极化性: 40.239975 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 1.97
• LOG S: -3.67
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5