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

• ChemBase编号: 380079
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-12-8-16(22-23(12)2)17(25)24-6-7-26-15(11-24)10-13-4-3-5-14(9-13)18(19,20)21/h3-5,8-9,15H,6-7,10-11H2,1-2H3
• InChIKey: NZQAXGPRAZPRQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(1,5-dimethylpyrazole-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-[(1,5-dimethyl-1H-pyrazol-3-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): 3.0167556
• LogD (pH = 7.4): 3.0167594
• Log P: 3.0167594
• 摩尔折射率: 102.6969 cm^3
• 极化性: 33.41614 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: 2.64
• LOG S: -5.56
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3