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

• ChemBase编号: 524617
• 分子式: C14H12ClF3N6
• 平均质量: 356.7334896
• 单一同位素质量: 356.07640675
• SMILES: c1(c2nc(nn2CC(F)(F)F)c2ccncc2)nn(c(c1Cl)C)C
• Canonical SMILES: Cn1nc(c(c1C)Cl)c1nc(nn1CC(F)(F)F)c1ccncc1
• InChI: InChI=1S/C14H12ClF3N6/c1-8-10(15)11(21-23(8)2)13-20-12(9-3-5-19-6-4-9)22-24(13)7-14(16,17)18/h3-6H,7H2,1-2H3
• InChIKey: IDTLXPXKDRDIMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 4-[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine
• 别名: 4-[5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-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): 3.2427502
• LogD (pH = 7.4): 3.2438211
• Log P: 3.2438347
• 摩尔折射率: 126.4273 cm^3
• 极化性: 31.12253 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.19
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4