4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 450303
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCOC(C1)C(F)(F)F)n1cccn1
• InChI: InChI=1S/C16H18F3N3O2/c1-23-13-3-4-14(22-6-2-5-20-22)12(9-13)10-21-7-8-24-15(11-21)16(17,18)19/h2-6,9,15H,7-8,10-11H2,1H3
• InChIKey: HGBXGYLXMIYBFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 31.70116 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.149958
• LogD (pH = 7.4): 2.6278958
• Log P: 2.6391528
• 摩尔折射率: 83.6204 cm^3

Provided by Chembridge

• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.47