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

• ChemBase编号: 374717
• 分子式: C14H17F3N4O3
• 平均质量: 346.3049896
• 单一同位素质量: 346.12527508
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCOCC3)CCC2)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1[nH]nc(c1)C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C14H17F3N4O3/c15-14(16,17)11-8-9(18-19-11)12(22)21-3-1-2-10(21)13(23)20-4-6-24-7-5-20/h8,10H,1-7H2,(H,18,19)/t10-/m0/s1
• InChIKey: LFMOGIABDZCKKP-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-L-prolyl)morpholine

理论计算性质

JChem

• Acid pKa: 8.326261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2761365
• LogD (pH = 7.4): 0.22938652
• Log P: 0.2767683
• 摩尔折射率: 78.1574 cm^3
• 极化性: 28.463896 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.4
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3