3-(4-fluorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 776517
• 分子式: C16H15FN4O2
• 平均质量: 314.3143032
• 单一同位素质量: 314.11790396
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: CC(N(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)C)c1ccon1
• InChI: InChI=1S/C16H15FN4O2/c1-10(13-7-8-23-20-13)21(2)16(22)15-9-14(18-19-15)11-3-5-12(17)6-4-11/h3-10H,1-2H3,(H,18,19)
• InChIKey: FBPGCNRPGZOPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-[1-(3-isoxazolyl)ethyl]-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.397515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4103818
• LogD (pH = 7.4): 2.4062161
• Log P: 2.4104557
• 摩尔折射率: 83.5016 cm^3
• 极化性: 31.704342 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: 0.16
• LOG S: -2.93
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4