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

• ChemBase编号: 317932
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: c1(n(ncc1)Cc1c(C(F)(F)F)cccc1)NC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)Nc1ccnn1Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H20F3N5O/c1-23(2)10-9-20-15(25)22-14-7-8-21-24(14)11-12-5-3-4-6-13(12)16(17,18)19/h3-8H,9-11H2,1-2H3,(H2,20,22,25)
• InChIKey: BMUBESRFUDZGFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.301054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.64748186
• LogD (pH = 7.4): 1.1014096
• Log P: 2.239204
• 摩尔折射率: 101.2565 cm^3
• 极化性: 32.673904 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.56
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7