4-(1H-pyrazole-4-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 423635
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: C(=O)(N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1)c1c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c17-16(18,19)13-3-1-2-11(6-13)7-14-10-22(4-5-24-14)15(23)12-8-20-21-9-12/h1-3,6,8-9,14H,4-5,7,10H2,(H,20,21)
• InChIKey: OHTZSTGGOKCCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazole-4-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(1H-pyrazole-4-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-(1H-pyrazol-4-ylcarbonyl)-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• Acid pKa: 9.964603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.307638
• LogD (pH = 7.4): 2.3064983
• Log P: 2.3076715
• 摩尔折射率: 82.7032 cm^3
• 极化性: 29.933094 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: 2.48
• LOG S: -4.25
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3