4-({2-[1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl]phenyl}methyl)morpholine

• ChemBase编号: 679214
• 分子式: C16H19F2N3O
• 平均质量: 307.3383664
• 单一同位素质量: 307.14961868
• SMILES: c1(cn(nc1C)C(F)F)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: Cc1nn(cc1c1ccccc1CN1CCOCC1)C(F)F
• InChI: InChI=1S/C16H19F2N3O/c1-12-15(11-21(19-12)16(17)18)14-5-3-2-4-13(14)10-20-6-8-22-9-7-20/h2-5,11,16H,6-10H2,1H3
• InChIKey: ODRCOBPBIQPTKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2551252
• LogD (pH = 7.4): 2.6635332
• Log P: 2.829356
• 摩尔折射率: 92.3152 cm^3
• 极化性: 31.766151 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 2.05
• LOG S: -2.18
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4