4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}-1,4-oxazepane

• ChemBase编号: 594508
• 分子式: C10H14F3N3O
• 平均质量: 249.2328696
• 单一同位素质量: 249.10889674
• SMILES: c1(n[nH]c(c1)CN1CCCOCC1)C(F)(F)F
• Canonical SMILES: FC(c1n[nH]c(c1)CN1CCOCCC1)(F)F
• InChI: InChI=1S/C10H14F3N3O/c11-10(12,13)9-6-8(14-15-9)7-16-2-1-4-17-5-3-16/h6H,1-5,7H2,(H,14,15)
• InChIKey: NDECUABOESWDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}-1,4-oxazepane
• IUPAC传统名: 4-{[5-(trifluoromethyl)-2H-pyrazol-3-yl]methyl}-1,4-oxazepane
• 别名: 4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl}-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 11.097166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66184604
• LogD (pH = 7.4): 1.2287333
• Log P: 1.2439858
• 摩尔折射率: 57.7072 cm^3
• 极化性: 20.928505 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.67
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2