N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 863439
• 分子式: C22H27FN6O2
• 平均质量: 426.4871832
• 单一同位素质量: 426.21795235
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NC(c1c([nH]nc1C)C)C
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H27FN6O2/c1-14(21-15(2)26-27-16(21)3)24-22(30)18-13-31-20(25-18)12-28-8-10-29(11-9-28)19-7-5-4-6-17(19)23/h4-7,13-14H,8-12H2,1-3H3,(H,24,30)(H,26,27)
• InChIKey: LNXNBRJEYGOPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.506825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8525292
• LogD (pH = 7.4): 2.0439107
• Log P: 2.0469725
• 摩尔折射率: 117.4652 cm^3
• 极化性: 43.2099 Å^3
• 极化表面积: 90.29 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -4.55
• 极化表面积: 90.29 Å^2