3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]urea

• ChemBase编号: 608885
• 分子式: C13H14F3N5O
• 平均质量: 313.2783696
• 单一同位素质量: 313.11504475
• SMILES: c1(c(nn(c1)C)C)NC(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C13H14F3N5O/c1-8-10(7-21(2)20-8)18-12(22)19-11(13(14,15)16)9-5-3-4-6-17-9/h3-7,11H,1-2H3,(H2,18,19,22)
• InChIKey: UJQFRXCDSFTIAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]urea
• IUPAC传统名: 3-(1,3-dimethylpyrazol-4-yl)-1-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]urea
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-N'-(2,2,2-trifluoro-1-pyridin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 11.244809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4072598
• LogD (pH = 7.4): 1.4154766
• Log P: 1.415642
• 摩尔折射率: 85.1182 cm^3
• 极化性: 26.65318 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -1.47
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4