4-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 834967
• 分子式: C16H15ClF3N3O2
• 平均质量: 373.7574096
• 单一同位素质量: 373.08048908
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Clc1ccc(cc1)c1[nH]nc(c1C)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H15ClF3N3O2/c1-9-13(10-2-4-11(17)5-3-10)21-22-14(9)15(24)23-6-7-25-12(8-23)16(18,19)20/h2-5,12H,6-8H2,1H3,(H,21,22)
• InChIKey: FGXOTAOAJZTWRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.578584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.442326
• LogD (pH = 7.4): 3.4422998
• Log P: 3.442328
• 摩尔折射率: 87.2997 cm^3
• 极化性: 33.070683 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: 1.84
• LOG S: -3.5
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3