1-(oxan-4-yl)-3-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-5-yl)urea

• ChemBase编号: 743290
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c1(n(ncc1)Cc1c(C(F)(F)F)cccc1)NC(=O)NC1CCOCC1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccccc1C(F)(F)F)NC1CCOCC1
• InChI: InChI=1S/C17H19F3N4O2/c18-17(19,20)14-4-2-1-3-12(14)11-24-15(5-8-21-24)23-16(25)22-13-6-9-26-10-7-13/h1-5,8,13H,6-7,9-11H2,(H2,22,23,25)
• InChIKey: KMTHFCABCJUHDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.290333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1816847
• LogD (pH = 7.4): 2.181744
• Log P: 2.1817455
• 摩尔折射率: 101.7129 cm^3
• 极化性: 33.023502 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 2.08
• LOG S: -3.66
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5