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

• ChemBase编号: 632959
• 分子式: C15H18F3N5OS
• 平均质量: 373.3965296
• 单一同位素质量: 373.11841588
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)Nc1cc(SC(F)(F)F)ccc1)C
• Canonical SMILES: O=C(NC(c1nncn1C(C)C)C)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C15H18F3N5OS/c1-9(2)23-8-19-22-13(23)10(3)20-14(24)21-11-5-4-6-12(7-11)25-15(16,17)18/h4-10H,1-3H3,(H2,20,21,24)
• InChIKey: PLDUDZDZDDBJIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.206527
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.354248
• LogD (pH = 7.4): 3.3543522
• Log P: 3.3543541
• 摩尔折射率: 93.1485 cm^3
• 极化性: 33.41589 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.51
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6