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

• ChemBase编号: 785345
• 分子式: C12H14F3N5O2
• 平均质量: 317.2670696
• 单一同位素质量: 317.10995937
• SMILES: c1(ncn(n1)CCC)NC(=O)NC(C(F)(F)F)c1occc1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C12H14F3N5O2/c1-2-5-20-7-16-10(19-20)18-11(21)17-9(12(13,14)15)8-4-3-6-22-8/h3-4,6-7,9H,2,5H2,1H3,(H2,17,18,19,21)
• InChIKey: WHYIZZKCPXGHNC-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-(furan-2-yl)ethyl]urea
• IUPAC传统名: 3-(1-propyl-1,2,4-triazol-3-yl)-1-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]urea
• 别名: N-(1-propyl-1H-1,2,4-triazol-3-yl)-N'-[2,2,2-trifluoro-1-(2-furyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.652908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2001262
• LogD (pH = 7.4): 2.2001035
• Log P: 2.2001266
• 摩尔折射率: 83.9143 cm^3
• 极化性: 25.645231 Å^3
• 极化表面积: 84.98 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: 2.79
• LOG S: -3.9
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5