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

• ChemBase编号: 487844
• 分子式: C17H20F3N5O2
• 平均质量: 383.3682096
• 单一同位素质量: 383.15690957
• SMILES: c1(n(ncc1)Cc1c(C(F)(F)F)cccc1)NC(=O)NCC1OCCNC1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccccc1C(F)(F)F)NCC1CNCCO1
• InChI: InChI=1S/C17H20F3N5O2/c18-17(19,20)14-4-2-1-3-12(14)11-25-15(5-6-23-25)24-16(26)22-10-13-9-21-7-8-27-13/h1-6,13,21H,7-11H2,(H2,22,24,26)
• InChIKey: NDVXBSIYWWIASZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2958
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0039874
• LogD (pH = 7.4): 0.705256
• Log P: 1.6974226
• 摩尔折射率: 104.7065 cm^3
• 极化性: 34.549107 Å^3
• 极化表面积: 80.21 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: 3
• Log P: 0.81
• LOG S: -2.69
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 6