4-[2-(5-methyl-4-{[2-(trifluoromethyl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)ethyl]-1,4-oxazepane

• ChemBase编号: 354713
• 分子式: C17H27F3N4O
• 平均质量: 360.4176896
• 单一同位素质量: 360.21369616
• SMILES: c1(c(n(nc1)CCN1CCCOCC1)C)CN1C(C(F)(F)F)CCC1
• Canonical SMILES: Cc1c(cnn1CCN1CCOCCC1)CN1CCCC1C(F)(F)F
• InChI: InChI=1S/C17H27F3N4O/c1-14-15(13-23-6-2-4-16(23)17(18,19)20)12-21-24(14)8-7-22-5-3-10-25-11-9-22/h12,16H,2-11,13H2,1H3
• InChIKey: DTQJUZVZRXZMFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7214819
• LogD (pH = 7.4): 1.0506347
• Log P: 1.8228285
• 摩尔折射率: 103.2741 cm^3
• 极化性: 34.295425 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.74
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5