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

• ChemBase编号: 364532
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(c2c(c3cc(F)ccc3)cn[nH]2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H23FN4O2/c1-2-4-17-12-19(25-28-17)21(27)26-9-7-14(8-10-26)20-18(13-23-24-20)15-5-3-6-16(22)11-15/h3,5-6,11-14H,2,4,7-10H2,1H3,(H,23,24)
• InChIKey: NDUWBXODJGLLSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3955686
• LogD (pH = 7.4): 3.3956332
• Log P: 3.3956342
• 摩尔折射率: 106.0546 cm^3
• 极化性: 40.093197 Å^3
• 极化表面积: 75.02 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: 2.44
• LOG S: -4.07
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5