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

• ChemBase编号: 377657
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: n1(ncc(c1)CN1CC(C(F)(F)F)OCC1)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)n1ncc(c1)CN1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C18H22F3N3O/c1-13(2)15-3-5-16(6-4-15)24-11-14(9-22-24)10-23-7-8-25-17(12-23)18(19,20)21/h3-6,9,11,13,17H,7-8,10,12H2,1-2H3
• InChIKey: DLWUMCHQPHUCBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8196902
• LogD (pH = 7.4): 4.0381966
• Log P: 4.041833
• 摩尔折射率: 91.348 cm^3
• 极化性: 34.54487 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.77
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5