3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 839408
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)noc(c1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C19H19FN4O2/c1-12-9-17(23-26-12)19(25)24-8-2-3-14(11-24)18-16(10-21-22-18)13-4-6-15(20)7-5-13/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,21,22)
• InChIKey: CWZRSMXPGIDSEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[(5-methylisoxazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.369981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4700336
• LogD (pH = 7.4): 2.470099
• Log P: 2.4701
• 摩尔折射率: 96.8308 cm^3
• 极化性: 36.418125 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.9
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3