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

• ChemBase编号: 716612
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C20H21FN4O2/c1-2-17-19(22-12-27-17)20(26)25-8-6-13(7-9-25)18-16(11-23-24-18)14-4-3-5-15(21)10-14/h3-5,10-13H,2,6-9H2,1H3,(H,23,24)
• InChIKey: DTYRLTITTVALCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]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): 2.5283458
• LogD (pH = 7.4): 2.5284107
• Log P: 2.5284116
• 摩尔折射率: 100.721 cm^3
• 极化性: 38.253414 Å^3
• 极化表面积: 75.02 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: 1.95
• LOG S: -3.54
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4