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

• ChemBase编号: 319068
• 分子式: C10H9F3N6O
• 平均质量: 286.2132696
• 单一同位素质量: 286.0789936
• SMILES: c1(nc[nH]n1)NC(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)Nc1n[nH]cn1
• InChI: InChI=1S/C10H9F3N6O/c11-10(12,13)7(6-2-1-3-14-4-6)17-9(20)18-8-15-5-16-19-8/h1-5,7H,(H3,15,16,17,18,19,20)
• InChIKey: NDZNUWXONRXVMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.836079
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.85797477
• LogD (pH = 7.4): 0.9030582
• Log P: 0.9192011
• 摩尔折射率: 64.8779 cm^3
• 极化性: 22.435612 Å^3
• 极化表面积: 95.59 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: 4
• 质子供体: 3
• Log P: 1.13
• LOG S: -0.95
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 3