5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 481343
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c1-2-10-4-3-5-11(6-10)24-12-8-22(9-12)15(23)13-7-14(21-20-13)16(17,18)19/h3-7,12H,2,8-9H2,1H3,(H,20,21)
• InChIKey: JIFDLJSBNPZWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 3-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-5-(trifluoromethyl)-2H-pyrazole
• 别名: 5-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}-3-(trifluoromethyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 8.334637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2487843
• LogD (pH = 7.4): 3.202878
• Log P: 3.249404
• 摩尔折射率: 81.992 cm^3
• 极化性: 29.856476 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.44
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5