2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-3,5-difluoropyridine

• ChemBase编号: 436859
• 分子式: C12H14F2N4
• 平均质量: 252.2631664
• 单一同位素质量: 252.11865291
• SMILES: c1(n(nc(n1)C)C(C)(C)C)c1ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)c1nc(nn1C(C)(C)C)C
• InChI: InChI=1S/C12H14F2N4/c1-7-16-11(18(17-7)12(2,3)4)10-9(14)5-8(13)6-15-10/h5-6H,1-4H3
• InChIKey: OWVVHDWUXGOATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-3,5-difluoropyridine
• IUPAC传统名: 2-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)-3,5-difluoropyridine
• 别名: 2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-3,5-difluoropyridine

理论计算性质

JChem

• 摩尔折射率: 85.571 cm^3
• 极化性: 24.086084 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5990045
• LogD (pH = 7.4): 2.5990055
• Log P: 2.5990055

Provided by Chembridge

• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.62