1-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 853244
• 分子式: C16H19F3N4O2
• 平均质量: 356.3428696
• 单一同位素质量: 356.14601053
• SMILES: c1(c(n(nc1C)C)C)NC(=O)NCC(c1cc(C(F)(F)F)ccc1)O
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C)NCC(c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C16H19F3N4O2/c1-9-14(10(2)23(3)22-9)21-15(25)20-8-13(24)11-5-4-6-12(7-11)16(17,18)19/h4-7,13,24H,8H2,1-3H3,(H2,20,21,25)
• InChIKey: POXNHDPIGPIIRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-3-(trimethylpyrazol-4-yl)urea
• 别名: N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-N'-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.401712
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8311296
• LogD (pH = 7.4): 1.8318145
• Log P: 1.831865
• 摩尔折射率: 99.6878 cm^3
• 极化性: 31.693804 Å^3
• 极化表面积: 79.18 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: 3
• Log P: 2.35
• LOG S: -3.81
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5