2-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-3,5-difluoropyridine

• ChemBase编号: 617194
• 分子式: C16H13F2N5
• 平均质量: 313.3047264
• 单一同位素质量: 313.11390188
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)c1ncc(cc1F)F
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1ncc(cc1F)F)C1CC1
• InChI: InChI=1S/C16H13F2N5/c1-9-6-12(4-5-19-9)23-16(21-15(22-23)10-2-3-10)14-13(18)7-11(17)8-20-14/h4-8,10H,2-3H2,1H3
• InChIKey: RXPDHWIYTGOWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-3,5-difluoropyridine
• IUPAC传统名: 2-[5-cyclopropyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-3,5-difluoropyridine
• 别名: 2-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-3,5-difluoropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5419794
• LogD (pH = 7.4): 2.415917
• Log P: 3.0175202
• 摩尔折射率: 91.0575 cm^3
• 极化性: 30.843235 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.82
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3