3-{2-[1-(2,5-difluorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine

• ChemBase编号: 860096
• 分子式: C18H18F2N4
• 平均质量: 328.3591264
• 单一同位素质量: 328.14995304
• SMILES: n1(nc(nc1CCc1cnccc1)C(C)C)c1cc(ccc1F)F
• Canonical SMILES: Fc1ccc(c(c1)n1nc(nc1CCc1cccnc1)C(C)C)F
• InChI: InChI=1S/C18H18F2N4/c1-12(2)18-22-17(8-5-13-4-3-9-21-11-13)24(23-18)16-10-14(19)6-7-15(16)20/h3-4,6-7,9-12H,5,8H2,1-2H3
• InChIKey: ZZGXGAFPWDWBPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(2,5-difluorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine
• IUPAC传统名: 3-{2-[2-(2,5-difluorophenyl)-5-isopropyl-1,2,4-triazol-3-yl]ethyl}pyridine
• 别名: 3-{2-[1-(2,5-difluorophenyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]ethyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2484965
• LogD (pH = 7.4): 4.511788
• Log P: 4.5168977
• 摩尔折射率: 89.4591 cm^3
• 极化性: 33.524765 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.64
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5