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

• ChemBase编号: 480265
• 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)c(n[nH]c1)C
• Canonical SMILES: O=C(c1c[nH]nc1C)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-11-15(9-21-22-11)16(24)23-5-6-25-14(10-23)8-12-3-2-4-13(7-12)17(18,19)20/h2-4,7,9,14H,5-6,8,10H2,1H3,(H,21,22)
• InChIKey: FTEWRBVHBSZMKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.708706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4388404
• LogD (pH = 7.4): 2.439018
• Log P: 2.4390419
• 摩尔折射率: 87.2947 cm^3
• 极化性: 31.67145 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: 2.75
• LOG S: -5.03
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3