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

• ChemBase编号: 647032
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(C(F)(F)F)ccc2)n(ncc1)C
• Canonical SMILES: O=C(c1ccnn1C)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-22-15(5-6-21-22)16(24)23-7-8-25-14(11-23)10-12-3-2-4-13(9-12)17(18,19)20/h2-6,9,14H,7-8,10-11H2,1H3
• InChIKey: GISYKWTXIAJLQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.351334
• LogD (pH = 7.4): 2.3513486
• Log P: 2.3513489
• 摩尔折射率: 97.7967 cm^3
• 极化性: 31.67228 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.57
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3