4-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 793671
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1[nH]nc(c1C)c1ccccc1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c1-10-13(11-5-3-2-4-6-11)20-21-14(10)15(23)22-7-8-24-12(9-22)16(17,18)19/h2-6,12H,7-9H2,1H3,(H,20,21)
• InChIKey: XIPNVMKCUOWJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(4-methyl-5-phenyl-2H-pyrazole-3-carbonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(4-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• Acid pKa: 10.697357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8382635
• LogD (pH = 7.4): 2.8380694
• Log P: 2.8382833
• 摩尔折射率: 82.4949 cm^3
• 极化性: 31.120283 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.76
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3