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

• ChemBase编号: 468373
• 分子式: C16H19F3N4O
• 平均质量: 340.3434696
• 单一同位素质量: 340.15109591
• SMILES: n1(ncc(c1)NC(=O)NCCc1cc(C(F)(F)F)ccc1)C(C)C
• Canonical SMILES: O=C(Nc1cnn(c1)C(C)C)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4O/c1-11(2)23-10-14(9-21-23)22-15(24)20-7-6-12-4-3-5-13(8-12)16(17,18)19/h3-5,8-11H,6-7H2,1-2H3,(H2,20,22,24)
• InChIKey: PTHYIHYCDHHBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1-{2-[3-(trifluoromethyl)phenyl]ethyl}urea
• IUPAC传统名: 3-(1-isopropylpyrazol-4-yl)-1-{2-[3-(trifluoromethyl)phenyl]ethyl}urea
• 别名: N-(1-isopropyl-1H-pyrazol-4-yl)-N'-{2-[3-(trifluoromethyl)phenyl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.411812
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1932933
• LogD (pH = 7.4): 3.193272
• Log P: 3.1933126
• 摩尔折射率: 97.9065 cm^3
• 极化性: 31.14636 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.36
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6