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

• ChemBase编号: 442956
• 分子式: C13H15F3N6O
• 平均质量: 328.2930096
• 单一同位素质量: 328.12594379
• SMILES: c1(ncn(n1)CCC)NC(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C13H15F3N6O/c1-2-6-22-8-18-11(21-22)20-12(23)19-10(13(14,15)16)9-4-3-5-17-7-9/h3-5,7-8,10H,2,6H2,1H3,(H2,19,20,21,23)
• InChIKey: PUAYXICNZBVQBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.655704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8611772
• LogD (pH = 7.4): 1.9213461
• Log P: 1.9222075
• 摩尔折射率: 89.3665 cm^3
• 极化性: 27.743479 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.1
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5