N-methyl-N-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}oxan-4-amine

• ChemBase编号: 835805
• 分子式: C11H16F3N3O
• 平均质量: 263.2594496
• 单一同位素质量: 263.12454681
• SMILES: c1(n[nH]c(c1)CN(C1CCOCC1)C)C(F)(F)F
• Canonical SMILES: CN(C1CCOCC1)Cc1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C11H16F3N3O/c1-17(9-2-4-18-5-3-9)7-8-6-10(16-15-8)11(12,13)14/h6,9H,2-5,7H2,1H3,(H,15,16)
• InChIKey: IQSMUOLPZGWCHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}oxan-4-amine
• IUPAC传统名: N-methyl-N-{[5-(trifluoromethyl)-2H-pyrazol-3-yl]methyl}oxan-4-amine
• 别名: N-methyl-N-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• Acid pKa: 11.097753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2282
• LogD (pH = 7.4): 0.54510695
• Log P: 1.3637125
• 摩尔折射率: 62.2428 cm^3
• 极化性: 22.728195 Å^3
• 极化表面积: 41.15 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: 0.98
• LOG S: -1.91
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3