4-{5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 466005
• 分子式: C16H17F3N6
• 平均质量: 350.3415896
• 单一同位素质量: 350.14667923
• SMILES: c1(nc(nn1CC(F)(F)F)c1ccncc1)C(n1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)C(c1nc(nn1CC(F)(F)F)c1ccncc1)C
• InChI: InChI=1S/C16H17F3N6/c1-10-8-11(2)25(22-10)12(3)15-21-14(13-4-6-20-7-5-13)23-24(15)9-16(17,18)19/h4-8,12H,9H2,1-3H3
• InChIKey: MVKCIXKDVHHDTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}pyridine
• 别名: 4-[5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-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): 2.8550477
• LogD (pH = 7.4): 2.8585958
• Log P: 2.8586414
• 摩尔折射率: 119.9179 cm^3
• 极化性: 32.04123 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.51
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5