4-{5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 594883
• 分子式: C16H17F3N6
• 平均质量: 350.3415896
• 单一同位素质量: 350.14667923
• SMILES: n1c(n(nc1c1ccncc1)CC(F)(F)F)CC(n1c(ncc1)C)C
• Canonical SMILES: CC(n1ccnc1C)Cc1nc(nn1CC(F)(F)F)c1ccncc1
• InChI: InChI=1S/C16H17F3N6/c1-11(24-8-7-21-12(24)2)9-14-22-15(13-3-5-20-6-4-13)23-25(14)10-16(17,18)19/h3-8,11H,9-10H2,1-2H3
• InChIKey: SEEFLGJCEQJOJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[2-(2-methylimidazol-1-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}pyridine
• 别名: 4-[5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4245082
• LogD (pH = 7.4): 2.2828128
• Log P: 2.5231044
• 摩尔折射率: 108.1898 cm^3
• 极化性: 32.049965 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 2.18
• LOG S: -3.62
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6