3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 397767
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: c1(C(=O)N2C(C(F)(F)F)CCC2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c1-24-11-6-4-10(5-7-11)12-9-13(21-20-12)15(23)22-8-2-3-14(22)16(17,18)19/h4-7,9,14H,2-3,8H2,1H3,(H,20,21)
• InChIKey: NHJTZMQOTDCKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-(4-methoxyphenyl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• 别名: 3-(4-methoxyphenyl)-5-{[2-(trifluoromethyl)-1-pyrrolidinyl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 9.418718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7914164
• LogD (pH = 7.4): 2.78745
• Log P: 2.7914886
• 摩尔折射率: 82.3834 cm^3
• 极化性: 31.173475 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.52
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4