3-[1-methyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 607475
• 分子式: C11H11F3N4
• 平均质量: 256.2270496
• 单一同位素质量: 256.09358103
• SMILES: n1c(nn(c1CCC(F)(F)F)C)c1cnccc1
• Canonical SMILES: Cn1nc(nc1CCC(F)(F)F)c1cccnc1
• InChI: InChI=1S/C11H11F3N4/c1-18-9(4-5-11(12,13)14)16-10(17-18)8-3-2-6-15-7-8/h2-3,6-7H,4-5H2,1H3
• InChIKey: ZZUANVVFRUFPGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 3-[1-methyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]pyridine
• 别名: 3-[1-methyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.161243
• LogD (pH = 7.4): 2.1680183
• Log P: 2.1681056
• 摩尔折射率: 81.8416 cm^3
• 极化性: 22.160433 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.73
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4